Summary

IMPPAT Phytochemical identifier: IMPHY016869

Phytochemical name: Undecyl 2-methylpropanoate

Synonymous chemical names:
undecyl isobutyrate

External chemical identifiers:
CID:229716, ZINC:ZINC000001602781, SureChEMBL:SCHEMBL21448747

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Chemical structure information

SMILES:
CCCCCCCCCCCOC(=O)C(C)C

InChI:
InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-17-15(16)14(2)3/h14H,4-13H2,1-3H3

InChIKey:
ZINZKLWPDCKZJA-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCOC=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: 0.333

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Chemical structure download