Summary

IMPPAT Phytochemical identifier: IMPHY016102

Phytochemical name: 2-Hexenyl isovalerate (2Z)-

Synonymous chemical names:
(z)-2-hexenyl isovalerate

External chemical identifiers:
CID:5352465, ZINC:ZINC000033838369, FDASRS:Z9SZY65E2O

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Chemical structure information

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

InChI:
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-

InChIKey:
SAVRWHQEMHIAEB-SREVYHEPSA-N

DeepSMILES:
CCC/C=CCOC=O)CCC)C

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 diesters, Wax monoesters

NP-Likeness score: 1.102

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Chemical structure download