Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003467

Phytochemical name: (E)-2-Hexenyl hexanoate

Synonymous chemical names:
(E)-2-Hexenyl hexanoate, (e)-2-hexenyl hexanoate, (e)-2-hexenyl caproate

External chemical identifiers:
CID:CID_5352973, ChEBI:CHEBI:171834, ZINC:ZINC000002384564, FDASRS:CF5RIO6PQE, SureChEMBL:SCHEMBL830241, MolPort-006-149-659

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Chemical structure information

SMILES:
CCCCCC(=O)OC/C=C/CCC

InChI:
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+

InChIKey:
UQPLEMTXCSYMEK-VQHVLOKHSA-N

DeepSMILES:
CCCCCC=O)OC/C=C/CCC

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

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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 diesters, Wax monoesters

NP-Likeness score: 1

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Chemical structure download