Summary

IMPPAT Phytochemical identifier: IMPHY006523

Phytochemical name: Propyl 2-methylisocrotonate

Synonymous chemical names:
2-methyl-2-propyl-angelate, propyl angelate

External chemical identifiers:
CID:6437044, ZINC:ZINC000031351494, SureChEMBL:SCHEMBL2351899

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Chemical structure information

SMILES:
CCCOC(=O)/C(=CC)/C

InChI:
InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3/b7-5-

InChIKey:
RZWMDOQSXWAAMC-ALCCZGGFSA-N

DeepSMILES:
CCCOC=O)/C=CC))/C

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

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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 monoesters

NP-Likeness score: 1.434

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Chemical structure download