Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1197
- Core Entity Id
- 4524
- Source Entity Count
- 1
- Preferred Name
- 2,6,10-trimethyl-hexadecane
- Name En
- Pubchem Id
- 41282
- Smiles Canonical
- CCCCCCC(C)CCCC(C)CCCC(C)C
- Molecular Formula
- C19H40
- Molecular Weight
- 268.5290
- Inchikey
- MHLZUZMLIFKALI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H40/c1-6-7-8-9-13-18(4)15-11-16-19(5)14-10-12-17(2)3/h17-19H,6-16H2,1-5H3
- Isomeric Smiles
- CCCCCCC(C)CCCC(C)CCCC(C)C
- Cas Id
- Ob Score
- 4.0280
- Mol Logp
- 7.2256
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6,10-Trimethyl-Hexadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6,10-trimethyl-hexadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6,10-trimethyl-hexadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6,10-trimethyl-hexadecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6,10-trimethylhexadecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6,10-TRIMETHYLHEXADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10-trimethyl hexa-decane
Role
alias
Source
itcmdb_public
Preferred
No
Name
55000-52-7
Role
alias
Source
HERB_v2
Preferred
No
Name
55000-52-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-302487
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-302487
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID201397898
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID201397898
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10970366
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10970366
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecane, 2,6,10-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecane, 2,6,10-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6,10-trimethylhexadecane2,6,10-trimethyl hexa-decane55000-52-7DB-302487DTXCID201397898DTXSID10970366Hexadecane, 2,6,10-trimethyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004828
Tcmsp
MOL009626
Sym Map
SMIT10726
Pub Chem
41282
Tcmbank
TCMBANKIN014206
Etcm Ingredient
2,6,10-trimethylhexadecane
Itcmdb Generated
ITX-INGREDIENT-80D6AF00666F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H40/c1-6-7-8-9-13-18(4)15-11-16-19(5)14-10-12-17(2)3/h17-19H,6-16H2,1-5H3
Mol Wt
268.5289999999999
Smiles
CCCCCCC(C)CCCC(C)CCCC(C)C
Mol Log P
7.225600000000008
Version
v1,v2
In Ch Ikey
MHLZUZMLIFKALI-UHFFFAOYSA-N
Ob Score
4.0284.0284409314.028441
Suppress
0
Num Hdonors
0
Drug Likeness
0.309
Num Hacceptors
0
Isomeric Smiles
CCCCCCC(C)CCCC(C)CCCC(C)C
Molecule Weight
268.59
Canonical Smiles
CCCCCCC(C)CCCC(C)CCCC(C)C
Herb Alias Names
2,6,10-TRIMETHYLHEXADECANE55000-52-7Hexadecane, 2,6,10-trimethyl-DTXSID109703662,6,10-trimethyl hexa-decaneDTXCID201397898DB-302487
Molecular Weight
268.310
Molecular Weight
268.5 g/mol
Molecular Formula
C19H40
Molecular Formula
C19H40
Molecular Formula
C19H40
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.309