Summary

IMPPAT Phytochemical identifier: IMPHY016795

Phytochemical name: Oxalic acid, isohexyl pentyl ester

Synonymous chemical names:
oxalic acid, isohexyl pentyl ester

External chemical identifiers:
CID:6420410

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Chemical structure information

SMILES:
CCCCCOC(=O)C(=O)OCCCC(C)C

InChI:
InChI=1S/C13H24O4/c1-4-5-6-9-16-12(14)13(15)17-10-7-8-11(2)3/h11H,4-10H2,1-3H3

InChIKey:
KJXVJSQEOQHFTO-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)C=O)OCCCCC)C

Functional groups:
COC(=O)C(=O)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Dicarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.426

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Chemical structure download