Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5648
- Core Entity Id
- 9467
- Source Entity Count
- 1
- Preferred Name
- 4,5-dimethyl-2,6-octadiene
- Name En
- Pubchem Id
- 5365848
- Smiles Canonical
- CC=CC(C)C(C)C=CC
- Molecular Formula
- C10H18
- Molecular Weight
- 138.2540
- Inchikey
- JASAKDWEYSDIHI-KQQUZDAGSA-N
- Inchi
- InChI=1S/C10H18/c1-5-7-9(3)10(4)8-6-2/h5-10H,1-4H3/b7-5+,8-6+
- Isomeric Smiles
- C/C=C/C(C(/C=C/C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4108
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,5- dimethyl- 2,6- octadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,5-dimethyl-2,6-octadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,5-dimethyl-2,6-octadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E,6E)-4,5-Dimethyl-2,6-octadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E)-4,5-Dimethyl-2,6-octadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6E)-4,5-dimethylocta-2,6-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E)-4,5-dimethylocta-2,6-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadiene, 4,5-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadiene, 4,5-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dimethyl-2,6-octadiene,
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-dimethyl-2,6-octadiene,
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229334
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229334
Role
alias
Source
itcmdb_public
Preferred
No
Name
JASAKDWEYSDIHI-KQQUZDAGSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
JASAKDWEYSDIHI-KQQUZDAGSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,5- dimethyl- 2,6- octadiene(2E,6E)-4,5-Dimethyl-2,6-octadiene(2E,6E)-4,5-dimethylocta-2,6-diene2,6-Octadiene, 4,5-dimethyl-4,5-dimethyl-2,6-octadiene,CHEBI:229334JASAKDWEYSDIHI-KQQUZDAGSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010030
Tcmid
41682
Pub Chem
5365848
Tcmbank
TCMBANKIN029347
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H18/c1-5-7-9(3)10(4)8-6-2/h5-10H,1-4H3/b7-5+,8-6+
Mol Wt
138.254
Smiles
CC=CC(C)C(C)C=CC
Mol Log P
3.410800000000003
In Ch Ikey
JASAKDWEYSDIHI-KQQUZDAGSA-N
Num Hdonors
0
Drug Likeness
0.524
Num Hacceptors
0
Isomeric Smiles
C/C=C/C(C(/C=C/C)C)C
Canonical Smiles
CC=CC(C)C(C)C=CC
Herb Alias Names
2,6-Octadiene, 4,5-dimethyl-(2E,6E)-4,5-dimethylocta-2,6-diene4,5-dimethyl-2,6-octadiene,CHEBI:229334JASAKDWEYSDIHI-KQQUZDAGSA-N(2E,6E)-4,5-Dimethyl-2,6-octadiene(2E,6E)-4,5-Dimethyl-2,6-octadiene #
Molecular Weight
138.25 g/mol
Molecular Formula
C10H18
Molecular Formula
C10H18
Num Rotatable Bonds
3