Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002519

Phytochemical name: cis-3-Hexenyl cis-3-hexenoate

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

External chemical identifiers:
CID:CID_6435882, ChEBI:CHEBI:169312, ZINC:ZINC000014438663, FDASRS:KNS0IV43AT, SureChEMBL:SCHEMBL890952, MolPort-003-960-156

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Chemical structure information

SMILES:
CC/C=C\CCOC(=O)C/C=C\CC

InChI:
InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6-

InChIKey:
UZJQQWFHPLYECS-SFECMWDFSA-N

DeepSMILES:
CC/C=C\CCOC=O)C/C=C\CC

Functional groups:
C/C=C\C, 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: 1.351

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Chemical structure download