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
- 3641
- Core Entity Id
- 7233
- Source Entity Count
- 1
- Preferred Name
- 3,6-dimethyldecane
- Name En
- Pubchem Id
- 519395
- Smiles Canonical
- CCCCC(C)CCC(C)CC
- Molecular Formula
- C12H26
- Molecular Weight
- 170.3400
- Inchikey
- NQWFSCYWTXQNGG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H26/c1-5-7-8-12(4)10-9-11(3)6-2/h11-12H,5-10H2,1-4H3
- Isomeric Smiles
- CCCCC(C)CCC(C)CC
- Cas Id
- 17312-53-7
- Ob Score
- 14.0217
- Mol Logp
- 4.6390
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,6-Dimethyldecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,6-Dimethyldecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,6-dimethyldecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,6-dimethyldecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,6-dimethyldecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,6-dimethyldecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17312-53-7
Role
alias
Source
HERB_v2
Preferred
No
Name
17312-53-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-Dimethyldecane
Role
alias
Source
TCMBank
Preferred
No
Name
3,6-dimethyl-Decane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-dimethyl-Decane
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229429
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229429
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID2058625
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID2058625
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decane, 3,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Decane, 3,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17312-53-73,6-dimethyl-DecaneCHEBI:229429DTXSID2058625Decane, 3,6-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
17312-53-7
Herb
HBIN007724
Npass
NPC311
Tcmid
40780
Tcmsp
MOL012563
Sym Map
SMIT13307
Pub Chem
519395
Tcmbank
TCMBANKIN016035
Etcm Ingredient
3,6-dimethyldecane
Itcmdb Generated
ITX-INGREDIENT-451E5278D678
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H26/c1-5-7-8-12(4)10-9-11(3)6-2/h11-12H,5-10H2,1-4H3
Mol Wt
170.34
Cas Id
17312-53-7
Smiles
CCCCC(C)CCC(C)CC
Mol Log P
4.639000000000005
Version
v1,v2
In Ch Ikey
NQWFSCYWTXQNGG-UHFFFAOYSA-N
Ob Score
14.02167814.0216783414.022
Suppress
0
Num Hdonors
0
Drug Likeness
0.522
Num Hacceptors
0
Isomeric Smiles
CCCCC(C)CCC(C)CC
Molecule Weight
170.38
Canonical Smiles
CCCCC(C)CCC(C)CC
Herb Alias Names
Decane, 3,6-dimethyl-17312-53-73,6-dimethyl-DecaneDTXSID2058625CHEBI:229429
Molecular Weight
170.200
Molecular Weight
170.33
Molecular Formula
C12H26
Molecular Formula
C12H26
Molecular Formula
C12H26
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.070
Quantitative Estimate Of Drug Likeness（Qed）
0.522