Summary

IMPPAT Phytochemical identifier: IMPHY015609

Phytochemical name: Octanoic acid, 5-(acetyloxy)-, methyl ester

Synonymous chemical names:
delta-acetoxy octanoic acid methyl ester

External chemical identifiers:
CID:539496

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Chemical structure information

SMILES:
CCCC(OC(=O)C)CCCC(=O)OC

InChI:
InChI=1S/C11H20O4/c1-4-6-10(15-9(2)12)7-5-8-11(13)14-3/h10H,4-8H2,1-3H3

InChIKey:
HDTOWGXOBDOTGE-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)C)))CCCC=O)OC

Functional groups:
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: 1.578

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Chemical structure download