Summary

IMPPAT Phytochemical identifier: IMPHY017501

Phytochemical name: (Z)-3-Hexenyl hexadecanoate

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

External chemical identifiers:
CID:56936004, ZINC:ZINC000100306062, SureChEMBL:SCHEMBL8664794

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Chemical structure information

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

InChI:
InChI=1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h6,8H,3-5,7,9-21H2,1-2H3/b8-6-

InChIKey:
IUZMHZICJDXCSE-VURMDHGXSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=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: 0.709

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Chemical structure download