Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1288
- Core Entity Id
- 4625
- Source Entity Count
- 1
- Preferred Name
- 2,6-dimethyl-undecane
- Name En
- Pubchem Id
- 24884361
- Smiles Canonical
- CCCCCC(C)CCCC(C)C
- Molecular Formula
- C13H28
- Molecular Weight
- 184.3670
- Inchikey
- MFUPKUZLTKVMFM-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C13H28/c1-5-6-7-10-13(4)11-8-9-12(2)3/h12-13H,5-11H2,1-4H3/t13-/m0/s1
- Isomeric Smiles
- CCCCC[C@H](C)CCCC(C)C
- Cas Id
- 17301-23-4
- Ob Score
- 13.8570
- 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
2,6-Dimethyl-Undecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-dimethyl-undecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-dimethyl-undecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-dimethyl-undecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-dimethylundecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2,6-dimethylundecane
Cross References
Trusted external identifiers retained for this final record.
Cas
17301-23-4
Herb
HBIN004938
Tcmid
6421
Tcmsp
MOL010030
Sym Map
SMIT01199
Pub Chem
2488436128453
Tcmbank
TCMBANKIN030100
Etcm Ingredient
2,6-dimethylundecane
Itcmdb Generated
ITX-INGREDIENT-C875BA25FDB3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H28/c1-5-6-7-10-13(4)11-8-9-12(2)3/h12-13H,5-11H2,1-4H3/t13-/m0/s1
Mol Wt
184.367
Cas Id
17301-23-4
Smiles
CCCCCC(C)CCCC(C)C
Mol Log P
5.029100000000005
Version
v1,v2
In Ch Ikey
MFUPKUZLTKVMFM-ZDUSSCGKSA-N
Ob Score
13.85713.85734413.85734406
Suppress
0
Num Hdonors
0
Drug Likeness
0.464
Num Hacceptors
0
Isomeric Smiles
CCCCC[C@H](C)CCCC(C)C
Molecule Weight
184.41
Canonical Smiles
CCCCCC(C)CCCC(C)C
Molecular Weight
184.220
Molecular Weight
184.36
Molecule Formula
C13H28
Molecular Formula
C13H28
Molecular Formula
C13H28
Molecular Formula
C13H28
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.464