Summary

IMPPAT Phytochemical identifier: IMPHY012593

Phytochemical name: Octanedioic acid, 2-ethyl-, bis(2-ethylhexyl) ester

Synonymous chemical names:
octanedioic acid-2-ethyl-bis-(2-ethylhexyl) ester

External chemical identifiers:
CID:523016

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Chemical structure information

SMILES:
CCCCC(COC(=O)CCCCCC(C(=O)OCC(CCCC)CC)CC)CC

InChI:
InChI=1S/C26H50O4/c1-6-11-16-22(8-3)20-29-25(27)19-15-13-14-18-24(10-5)26(28)30-21-23(9-4)17-12-7-2/h22-24H,6-21H2,1-5H3

InChIKey:
XNLFDVGJJPYNGF-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CCCCCCC=O)OCCCCCC))))CC))))))CC)))))))))))CC

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 diesters, Wax monoesters

NP-Likeness score: 0.418

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Chemical structure download