Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 786
- Core Entity Id
- 4067
- Source Entity Count
- 1
- Preferred Name
- 2,4-dimethyl-undecane
- Name En
- Pubchem Id
- 28476
- Smiles Canonical
- CCCCCCCC(C)CC(C)C
- Molecular Formula
- C13H28
- Molecular Weight
- 184.3670
- Inchikey
- WMZNFELFMFOGCC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H28/c1-5-6-7-8-9-10-13(4)11-12(2)3/h12-13H,5-11H2,1-4H3
- Isomeric Smiles
- CCCCCCCC(C)CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0291
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Dimethyl-Undecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-Dimethyl-undecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-dimethyl-undecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-dimethyl-undecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-dimethyl-undecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17312-80-0
Role
alias
Source
HERB_v2
Preferred
No
Name
17312-80-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-DIMETHYLUNDECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-DIMETHYLUNDECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dimethylundecan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dimethylundecan
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70820797
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70820797
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20873298
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20873298
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecane, 2,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecane, 2,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17312-80-02,4-DIMETHYLUNDECANE2,4-DimethylundecanDTXCID70820797DTXSID20873298Undecane, 2,4-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004367
Tcmid
6420
Sym Map
SMIT20522
Pub Chem
28476
Tcmbank
TCMBANKIN010023
Etcm Ingredient
2,4-Dimethyl-undecane
Itcmdb Generated
ITX-INGREDIENT-4463A036F0E9ITX-INGREDIENT-6BD9B4C91E2A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H28/c1-5-6-7-8-9-10-13(4)11-12(2)3/h12-13H,5-11H2,1-4H3
Mol Wt
184.367
Smiles
CCCCCCCC(C)CC(C)C
Mol Log P
5.029100000000005
Version
v2
In Ch Ikey
WMZNFELFMFOGCC-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.464
Num Hacceptors
0
Isomeric Smiles
CCCCCCCC(C)CC(C)C
Canonical Smiles
CCCCCCCC(C)CC(C)C
Herb Alias Names
2,4-DIMETHYLUNDECANEUndecane, 2,4-dimethyl-17312-80-02,4Dimethyl-undecaneDTXSID208732982,4-Dimethylundecan2,4-DIMETHYL UNDECANEDTXCID70820797
Molecular Weight
184.220
Molecular Weight
184.36 g/mol
Molecular Formula
C13H28
Molecular Formula
C13H28
Molecular Formula
C13H28
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.464