Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1365
- Core Entity Id
- 4710
- Source Entity Count
- 1
- Preferred Name
- 2,7-dimethyl-1,6-octadiene
- Name En
- Pubchem Id
- 520985
- Smiles Canonical
- CC(=CCCCC(=C)C)C
- Molecular Formula
- C10H18
- Molecular Weight
- 138.2540
- Inchikey
- FHCSXUVUZAASRT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18/c1-9(2)7-5-6-8-10(3)4/h8H,1,5-7H2,2-4H3
- Isomeric Smiles
- CC(=CCCCC(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6990
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,7- dimethyl- 1,6- octadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,7-dimethyl-1,6-octadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,7-dimethyl-1,6-octadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,6-Octadiene, 2,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadiene, 2,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-Dimethyl-2,7-octadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-Dimethyl-2,7-octadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
40195-09-3
Role
alias
Source
HERB_v2
Preferred
No
Name
40195-09-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80334517
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80334517
Role
alias
Source
itcmdb_public
Preferred
No
Name
FHCSXUVUZAASRT-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
FHCSXUVUZAASRT-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,7- dimethyl- 1,6- octadiene1,6-Octadiene, 2,7-dimethyl-2,7-Dimethyl-2,7-octadiene40195-09-3DTXSID80334517FHCSXUVUZAASRT-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005025
Tcmid
40789
Pub Chem
520985
Tcmbank
TCMBANKIN018386
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H18/c1-9(2)7-5-6-8-10(3)4/h8H,1,5-7H2,2-4H3
Mol Wt
138.254
Smiles
CC(=CCCCC(=C)C)C
Mol Log P
3.699000000000003
In Ch Ikey
FHCSXUVUZAASRT-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.41
Num Hacceptors
0
Isomeric Smiles
CC(=CCCCC(=C)C)C
Canonical Smiles
CC(=CCCCC(=C)C)C
Herb Alias Names
1,6-Octadiene, 2,7-dimethyl-40195-09-32,7-Dimethyl-2,7-octadieneDTXSID80334517FHCSXUVUZAASRT-UHFFFAOYSA-N
Molecular Weight
138.25 g/mol
Molecular Formula
C10H18
Molecular Formula
C10H18
Num Rotatable Bonds
4