Summary

IMPPAT Phytochemical identifier: IMPHY016567

Phytochemical name: cis-3-Hexenyl pentanoate

Synonymous chemical names:
cis-3-hexenyl valerate

External chemical identifiers:
CID:5367682, ChEBI:172066, ZINC:ZINC000014438715, FDASRS:FLC67L4NLM, SureChEMBL:SCHEMBL808525

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Chemical structure information

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

InChI:
InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5-

InChIKey:
XPFTVTFOOTVHIA-ALCCZGGFSA-N

DeepSMILES:
CCCCC=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: 1.078

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Chemical structure download