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
- 7770
- Core Entity Id
- 11814
- Source Entity Count
- 1
- Preferred Name
- 6-methyl-5-hepten-1-yne
- Name En
- Pubchem Id
- 519983
- Smiles Canonical
- CC(=CCCC#C)C
- Molecular Formula
- C8H12
- Molecular Weight
- 108.1840
- Inchikey
- UDNVVNDNOWKDGK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H12/c1-4-5-6-7-8(2)3/h1,7H,5-6H2,2-3H3
- Isomeric Smiles
- CC(=CCCC#C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3660
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-methyl-5-hepten-1-yne
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-methyl-5-hepten-1-yne
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-methyl-5-hepten-1-yne
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22842-10-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
22842-10-0
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hepten-1-yne, 6-methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hepten-1-yne, 6-methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl-5-hepten-1-yne #
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl-5-hepten-1-yne #
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00334216
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00334216
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
22842-10-05-Hepten-1-yne, 6-methyl6-Methyl-5-hepten-1-yne #DTXSID00334216
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012549
Tcmid
35231
Pub Chem
519983
Tcmbank
TCMBANKIN024255
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H12/c1-4-5-6-7-8(2)3/h1,7H,5-6H2,2-3H3
Mol Wt
108.184
Smiles
CC(=CCCC#C)C
Mol Log P
2.366000000000001
In Ch Ikey
UDNVVNDNOWKDGK-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.289
Num Hacceptors
0
Isomeric Smiles
CC(=CCCC#C)C
Canonical Smiles
CC(=CCCC#C)C
Herb Alias Names
5-Hepten-1-yne, 6-methyl22842-10-06-Methyl-5-hepten-1-yne #DTXSID00334216
Molecular Weight
108.18 g/mol
Molecular Formula
C8H12
Molecular Formula
C8H12
Num Rotatable Bonds
2