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
- 1897
- Core Entity Id
- 5296
- Source Entity Count
- 1
- Preferred Name
- 2-heptenoic acid ethyl ester
- Name En
- Pubchem Id
- 5358363
- Smiles Canonical
- CCCCC=CC(=O)OCC
- Molecular Formula
- C9H16O2
- Molecular Weight
- 156.2250
- Inchikey
- CYLQPOIZDBIXFP-BQYQJAHWSA-N
- Inchi
- InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+
- Isomeric Smiles
- CCCC/C=C/C(=O)OCC
- Cas Id
- Ob Score
- Mol Logp
- 2.2959
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-heptenoic acid ethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-heptenoic acid ethyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-heptenoic acid ethyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-2-Ethyl heptenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Ethyl heptenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptenoic acid, ethyl ester, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptenoic acid, ethyl ester, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
54340-72-6
Role
alias
Source
HERB_v2
Preferred
No
Name
54340-72-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl (E)-2-heptenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl (E)-2-heptenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 2-heptenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 2-heptenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XYH9LG7DSY
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XYH9LG7DSY
Role
alias
Source
itcmdb_public
Preferred
No
Name
XYH9LG7DSY
Role
alias
Source
HERB_v2
Preferred
No
Name
XYH9LG7DSY
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl (E)-hept-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl (E)-hept-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl hept-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl hept-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl trans-2-heptenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl trans-2-heptenoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-2-Ethyl heptenoate2-Heptenoic acid, ethyl ester, (E)-54340-72-6Ethyl (E)-2-heptenoateEthyl 2-heptenoateUNII-XYH9LG7DSYXYH9LG7DSYethyl (E)-hept-2-enoateethyl hept-2-enoateethyl trans-2-heptenoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005668
Npass
NPC272031
Tcmid
34686
Pub Chem
5358363
Tcmbank
TCMBANKIN010528
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+
Mol Wt
156.225
Smiles
CCCCC=CC(=O)OCC
Mol Log P
2.2959
In Ch Ikey
CYLQPOIZDBIXFP-BQYQJAHWSA-N
Num Hdonors
0
Drug Likeness
0.347
Num Hacceptors
2
Isomeric Smiles
CCCC/C=C/C(=O)OCC
Canonical Smiles
CCCCC=CC(=O)OCC
Herb Alias Names
Ethyl 2-heptenoateethyl (E)-hept-2-enoate54340-72-6ethyl hept-2-enoateXYH9LG7DSYethyl trans-2-heptenoateEthyl (E)-2-heptenoateUNII-XYH9LG7DSY(E)-2-Ethyl heptenoate2-Heptenoic acid, ethyl ester, (E)-
Molecular Weight
156.22 g/mol
Molecular Formula
C9H16O2
Molecular Formula
C9H16O2
Num Rotatable Bonds
5