Summary

IMPPAT Phytochemical identifier: IMPHY017487

Phytochemical name: Isobutyric acid, tridecyl ester

Synonymous chemical names:
tridecyl 2-methylpropanoate

External chemical identifiers:
CID:560578, SureChEMBL:SCHEMBL14454337

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Chemical structure information

SMILES:
CCCCCCCCCCCCCOC(=O)C(C)C

InChI:
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(18)16(2)3/h16H,4-15H2,1-3H3

InChIKey:
CQALDBYXJGMMLZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCOC=O)CC)C

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 alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.298

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Chemical structure download