Summary

IMPPAT Phytochemical identifier: IMPHY017425

Phytochemical name: Pentadecyl 2-bromoacetate

Synonymous chemical names:
pentadecyl ester bromoacetic acid

External chemical identifiers:
CID:537044

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCOC(=O)CBr

InChI:
InChI=1S/C17H33BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16-18/h2-16H2,1H3

InChIKey:
QNLZYSOOIVTZHT-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCOC=O)CBr

Functional groups:
CBr, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Alpha-halocarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.225

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Chemical structure download