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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17519
- Core Entity Id
- 22642
- Source Entity Count
- 1
- Preferred Name
- Dodecyl isopropyl ether
- Name En
- Pubchem Id
- 537042
- Smiles Canonical
- CCCCCCCCCCCCOC(C)C
- Molecular Formula
- C15H32O
- Molecular Weight
- 228.4200
- Inchikey
- JYJHLFUHTHWNSJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H32O/c1-4-5-6-7-8-9-10-11-12-13-14-16-15(2)3/h15H,4-14H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCCOC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3323
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.4100
- Polar Surface Area
- 9.2300
- Molecular Volume
- 239.0700
- Alogp
- 5.7550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dodecyl Isopropyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dodecyl isopropyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dodecyl isopropyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dodecyl isopropyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dodecyl isopropyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Isopropoxydodecane #
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Isopropoxydodecane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Isopropoxydodecane #
Role
alias
Source
TCMBank
Preferred
No
Name
1-propan-2-yloxydodecane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-propan-2-yloxydodecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-propan-2-yloxydodecane
Role
alias
Source
TCMBank
Preferred
No
Name
29379-42-8
Role
alias
Source
TCMBank
Preferred
No
Name
29379-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
29379-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LBJT6
Role
alias
Source
TCMBank
Preferred
No
Name
CTK6E0389
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecylisopropyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Ether, dodecyl isopropyl
Role
alias
Source
TCMBank
Preferred
No
Name
Ether, dodecyl isopropyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Ether, dodecyl isopropyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
JYJHLFUHTHWNSJ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
JYJHLFUHTHWNSJ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
JYJHLFUHTHWNSJ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4505356
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4505356
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4505356
Role
alias
Source
itcmdb_public
Preferred
No
Name
lauryl isopropyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
lauryl isopropyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
lauryl isopropyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DoubIeteeth Pubescent AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Isopropoxydodecane #1-propan-2-yloxydodecane29379-42-8AC1LBJT6CTK6E0389Dodecylisopropyl etherEther, dodecyl isopropylJYJHLFUHTHWNSJ-UHFFFAOYSA-NSCHEMBL4505356lauryl isopropyl ether独活DU HUODoubIeteeth Pubescent AngeIica
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024388
Npass
NPC257237
Tcmid
6545
Sym Map
SMIT15206
Pub Chem
537042
Tcmbank
TCMBANKIN012497TCMBANKIN055813
Etcm Ingredient
Dodecyl isopropyl ether
Itcmdb Generated
ITX-INGREDIENT-1963B7F5D59CITX-INGREDIENT-0E077C599B6F
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.79879
Jx
2.83626
Jy
2.89467
Bic
0.46041
Cic
2.2012
Phi
12.9943
Sic
0.44969
Log D
5.755
Sc 0
16
Sc 1
15
Sc 2
15
Type
Other ingredients
Alog P
5.755
Chi 0
12.0626
Chi 1
7.77005
Chi 2
5.71805
In Ch I
InChI=1S/C15H32O/c1-4-5-6-7-8-9-10-11-12-13-14-16-15(2)3/h15H,4-14H2,1-3H3
Mol Wt
228.42
Pmi X
11.7829
Energy
-0.56
Sc 3 C
1
Sc 3 P
13
Smiles
CCCCCCCCCCCCOC(C)C
Zagreb
60
Chi 3 C
0.40824
Chi 3 P
3.38502
Chi V 0
11.7638
Chi V 1
7.38618
Chi V 2
5.10152
Kappa 1
16
Kappa 2
13.0667
Kappa 3
15.0769
Mol Log P
5.332300000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.859
Chi 3 Ch
0
Dipole X
4.3466
Dipole Y
0.44448
Dipole Z
0.27082
Iac Mean
1.03072
In Ch Ikey
JYJHLFUHTHWNSJ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
独活
Admet Bbb
1.483
Chi V 3 C
0.2357
Chi V 3 P
2.94907
Es Sum D O
0
Es Sum T N
0
E Adj Equ
127.465
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
49.4748
Jurs Rasa
0.96906
Jurs Rncg
0.36693
Jurs Rncs
5.74015
Jurs Rpcg
0.52498
Jurs Rpcs
7.3543
Jurs Rpsa
0.03093
Jurs Sasa
505.7
Jurs Tasa
490.057
Jurs Tpsa
15.6433
Num Atoms
16
Num Bonds
15
Num Rings
0
Shadow Xy
76.6861
Shadow Xz
65.3713
Shadow Yz
16.1853
Shadow Nu
4.88809
Tcm Name2
DU HUO
V Adj Equ
133.433
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/2607.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.37765
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.513
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.96
Kappa 2 Am
13.0268
Kappa 3 Am
15.0372
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
6.491
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-437.107
Jurs Dpsa 3
30.4038
Jurs Fnsa 1
0.93217
Jurs Fnsa 2
-0.96211
Jurs Fnsa 3
-0.05681
Jurs Fpsa 1
0.06782
Jurs Fpsa 2
0.0067
Jurs Fpsa 3
0.00332
Jurs Pnsa 1
471.403
Jurs Pnsa 2
-486.534
Jurs Pnsa 3
-28.7242
Jurs Ppsa 1
34.2967
Jurs Ppsa 3
1.67959
Jurs Wnsa 1
238.389
Jurs Wnsa 2
-246.04
Jurs Wnsa 3
-14.5259
Jurs Wpsa 1
17.3439
Jurs Wpsa 3
0.84937
Num Pi Bonds
0
Tcm Name En
DoubIeteeth Pubescent AngeIica
Admet Psa 2 D
8.93
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
14.926
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.401
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
5.755
Admet Ext Ppb
2.28972
Drug Likeness
0.41
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
0
Organic Count
16
Rad Of Gyration
5.5429
Shadow Xyfrac
0.66088
Shadow Xzfrac
0.73852
Shadow Yzfrac
0.68181
Strain Energy
0.87
Es Count Ss Ch2
11
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
228.245
Molecular Sasa
517.159
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.8008
Shadow Ylength
5.57842
Shadow Zlength
4.25539
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCOC(C)C
Molecular Savol
435.142
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
2.20875
Admet Solubility
-4.81
Canonical Smiles
CCCCCCCCCCCCOC(C)C
Herb Alias Names
Ether, dodecyl isopropyl1-propan-2-yloxydodecanelauryl isopropyl ether1-Isopropoxydodecane #29379-42-8SCHEMBL4505356JYJHLFUHTHWNSJ-UHFFFAOYSA-N
Minimized Energy
-1.43
Molecular Weight
228.250
Molecular Volume
239.07
Molecular Weight
228.41 g/mol
Molecule Formula
C15H32O
Num Macro Chains
0
Molecular Formula
C15H32O
Molecular Formula
C15H32O
Molecular Formula
C15H32O
Num Rotatable Bonds
12
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
12
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.162
Admet Ext Hepatotoxic
-13.256
Admet Unknown Alog P98
0
Molecular Surface Area
304.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
9.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.043
Admet Ext Ppb Applicability#Md
10.5983
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2031
Admet Ext Ppb Applicability#Mdpvalue
0.690696
Molecular Fractional Polar Surface Area
0.03
Admet Ext Hepatotoxic Applicability#Md
7.45272
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000016
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.975318
Quantitative Estimate Of Drug Likeness（Qed）
0.410