ITCMDBv1
IngredientID 4667

3-methyl-3-ethylhexane

C9H20

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4667
Core Entity Id
8378
Source Entity Count
1
Preferred Name
3-methyl-3-ethylhexane
Name En
Pubchem Id
18313
Smiles Canonical
CCCC(C)(CC)CC
Molecular Formula
C9H20
Molecular Weight
128.2590
Inchikey
CYWROHZCELEGSE-UHFFFAOYSA-N
Inchi
InChI=1S/C9H20/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3
Isomeric Smiles
CCCC(C)(CC)CC
Cas Id
Ob Score
Mol Logp
3.6128
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
4
Drug Likeness
0.5420
Polar Surface Area
0.0000
Molecular Volume
145.4300
Alogp
4.0220

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-Methyl-3-Ethylhexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methyl-3-ethylhexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methyl-3-ethylhexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methyl-3-ethylhexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methyl-3-ethylhexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-ETHYL-3-METHYLHEXANE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-ethyl-3-methyl-hexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3074-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3074-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30184766
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30184766
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexane, 3-ethyl-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexane, 3-ethyl-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q5651950
Role
alias
Source
HERB_v2
Preferred
No
Name
Q5651950
Role
alias
Source
itcmdb_public
Preferred
No
Name
肉苁蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ROU CONG RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DesertIiving Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-ETHYL-3-METHYLHEXANE3-ethyl-3-methyl-hexane3074-76-8DTXSID30184766Hexane, 3-ethyl-3-methyl-Q5651950肉苁蓉ROU CONG RONGDesertIiving Cistanche

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008885
Npass
NPC16588
Tcmid
14428
Sym Map
SMIT16619
Pub Chem
18313
Tcmbank
TCMBANKIN033832TCMBANKIN056589
Etcm Ingredient
3-Methyl-3-ethylhexane
Itcmdb Generated
ITX-INGREDIENT-E7C6669C3265ITX-INGREDIENT-D06065677CF7

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.41938
Jx
3.61738
Jy
3.61738
Bic
0.80646
Cic
0.75054
Phi
3.91999
Sic
0.76323
Log D
4.022
Sc 0
9
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
4.022
Chi 0
7.32842
Chi 1
4.18198
Chi 2
3.26776
In Ch I
InChI=1S/C9H20/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3
Mol Wt
128.259
Pmi X
33.927
Energy
4.19
Sc 3 C
4
Sc 3 P
10
Smiles
CCCC(C)(CC)CC
Zagreb
36
Chi 3 C
0.92677
Chi 3 P
2.56066
Chi V 0
7.32842
Chi V 1
4.18198
Chi V 2
3.26776
Kappa 1
9
Kappa 2
3.92
Kappa 3
2.88
Mol Log P
3.612800000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.032
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
0.89357
In Ch Ikey
CYWROHZCELEGSE-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
肉苁蓉
Admet Bbb
1.089
Chi V 3 C
0.92677
Chi V 3 P
2.56066
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
25.9136
Jurs Rasa
1
Jurs Rncg
0.13269
Jurs Rncs
9.03784
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
310.603
Jurs Tasa
310.603
Jurs Tpsa
0
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
36.227
Shadow Xz
35.0437
Shadow Yz
29.0422
Shadow Nu
1.36299
Tcm Name2
ROU CONG RONG
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5667.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9
Kappa 2 Am
3.92
Kappa 3 Am
2.88
Num Hdonors
0
Num Chains
3
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
9.234
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-310.603
Jurs Dpsa 3
18.7415
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.4922
Jurs Fnsa 3
-0.06034
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
310.603
Jurs Pnsa 2
-152.878
Jurs Pnsa 3
-18.7415
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
96.474
Jurs Wnsa 2
-47.4844
Jurs Wnsa 3
-5.82115
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
DesertIiving Cistanche
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.381
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.633
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.022
Admet Ext Ppb
0.681133
Drug Likeness
0.542
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
4
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
0
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.05407
Shadow Xyfrac
0.58793
Shadow Xzfrac
0.61279
Shadow Yzfrac
0.64242
Strain Energy
0.75
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
128.157
Molecular Sasa
339.852
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.82866
Shadow Ylength
6.97922
Shadow Zlength
6.47738
Admet Bbb Level
0
Isomeric Smiles
CCCC(C)(CC)CC
Molecular Savol
286.607
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.178056
Admet Solubility
-3.803
Canonical Smiles
CCCC(C)(CC)CC
Herb Alias Names
3-ETHYL-3-METHYLHEXANEHexane, 3-ethyl-3-methyl-3074-76-83-ethyl-3-methyl-hexaneDTXSID30184766Q5651950
Minimized Energy
3.44
Molecular Weight
128.160
Molecular Volume
145.43
Molecular Weight
128.25 g/mol
Num Macro Chains
0
Molecular Formula
C9H20
Molecular Formula
C9H20
Molecular Formula
C9H20
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.482
Admet Ext Hepatotoxic
-2.52491
Admet Unknown Alog P98
0
Molecular Surface Area
197.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.36934
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2402
Admet Ext Ppb Applicability#Mdpvalue
0.99987
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
4.99088
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.014029
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.542