Summary

IMPPAT Phytochemical identifier: IMPHY015476

Phytochemical name: Allyl hexanoate

Synonymous chemical names:
allyl hexanoate

External chemical identifiers:
CID:31266, ChEMBL:CHEMBL2229585, ChEBI:171771, ZINC:ZINC000001577275, FDASRS:3VH84A363D, SureChEMBL:SCHEMBL21086, MolPort-003-959-946

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Chemical structure information

SMILES:
CCCCCC(=O)OCC=C

InChI:
InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3

InChIKey:
RCSBILYQLVXLJG-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OCC=C

Functional groups:
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: 0.325

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Chemical structure download