Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1336
- Core Entity Id
- 4677
- Source Entity Count
- 1
- Preferred Name
- 2,7,10-trimethyldodecane
- Name En
- Pubchem Id
- 93447
- Smiles Canonical
- CCC(C)CCC(C)CCCCC(C)C
- Molecular Formula
- C15H32
- Molecular Weight
- 212.4210
- Inchikey
- JCJGCZBSINPZAJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H32/c1-6-14(4)11-12-15(5)10-8-7-9-13(2)3/h13-15H,6-12H2,1-5H3
- Isomeric Smiles
- CCC(C)CCC(C)CCCCC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6652
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,7,10-trimethyldodecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,7,10-trimethyldodecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,7,10-trimethyldodecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,7,10-Trimethyldodecane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7,10-Trimethyldodecane #
Role
alias
Source
HERB_v2
Preferred
No
Name
74645-98-0
Role
alias
Source
HERB_v2
Preferred
No
Name
74645-98-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:84280
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:84280
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID5058642
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID5058642
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecane, 2,7,10-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecane, 2,7,10-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
JCJGCZBSINPZAJ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
JCJGCZBSINPZAJ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000686
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000686
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00095960
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00095960
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27157644
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27157644
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,7,10-Trimethyldodecane #74645-98-0CHEBI:84280DTXSID5058642Dodecane, 2,7,10-trimethyl-JCJGCZBSINPZAJ-UHFFFAOYSA-NLMFA11000686NS00095960Q27157644
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004991HBIN024370
Npass
NPC276684
Tcmid
4068040681
Pub Chem
93447
Tcmbank
TCMBANKIN060663
Etcm Ingredient
2,7,10-trimethyldodecane
Itcmdb Generated
ITX-INGREDIENT-EAD24AAB88CE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H32/c1-6-14(4)11-12-15(5)10-8-7-9-13(2)3/h13-15H,6-12H2,1-5H3
Mol Wt
212.421
Smiles
CCC(C)CCC(C)CCCCC(C)C
Mol Log P
5.665200000000006
In Ch Ikey
JCJGCZBSINPZAJ-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.432
Num Hacceptors
0
Isomeric Smiles
CCC(C)CCC(C)CCCCC(C)C
Canonical Smiles
CCC(C)CCC(C)CCCCC(C)C
Herb Alias Names
74645-98-0Dodecane, 2,7,10-trimethyl-2,7,10-Trimethyldodecane #DTXSID5058642CHEBI:84280JCJGCZBSINPZAJ-UHFFFAOYSA-NLMFA11000686NS00095960Q27157644
Molecular Weight
212.250
Molecular Weight
212.41 g/mol
Molecular Formula
C15H32
Molecular Formula
C15H32
Molecular Formula
C15H32
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.432