Summary

IMPPAT Phytochemical identifier: IMPHY016829

Phytochemical name: Octanoic acid, 3-methylbut-2-enyl ester

Synonymous chemical names:
prenyl octanoate

External chemical identifiers:
CID:531145, SureChEMBL:SCHEMBL3503234

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Chemical structure information

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

InChI:
InChI=1S/C13H24O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h10H,4-9,11H2,1-3H3

InChIKey:
DZRPNUUIYQUQRM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)OCC=CC)C

Functional groups:
CC=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: 1.154

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Chemical structure download