Summary

IMPPAT Phytochemical identifier: IMPHY016105

Phytochemical name: (Z)-3-Hexenyl octanoate

Synonymous chemical names:
(z)-3-hexenyl octanoate, (z)-3-hexenyl-octanoate

External chemical identifiers:
CID:5352267, ZINC:ZINC000103622079, SureChEMBL:SCHEMBL3508497

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Chemical structure information

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

InChI:
InChI=1S/C14H26O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9-13H2,1-2H3/b8-6-

InChIKey:
DYIDDAHHUMHEEQ-VURMDHGXSA-N

DeepSMILES:
CCCCCCCC=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: 1.063

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Chemical structure download