Summary

IMPPAT Phytochemical identifier: IMPHY017420

Phytochemical name: cis-3-Hexenyl heptanoate

Synonymous chemical names:
(z)-3-hexenyl heptanoate

External chemical identifiers:
CID:5367677, SureChEMBL:SCHEMBL14157058

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Chemical structure information

SMILES:
CCCCCCC(=O)OCC/C=CCC

InChI:
InChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h6,8H,3-5,7,9-12H2,1-2H3/b8-6-

InChIKey:
KBBLMMCEHYHHIW-VURMDHGXSA-N

DeepSMILES:
CCCCCCC=O)OCC/C=CCC

Functional groups:
C/C=CC, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.134

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Chemical structure download