Summary

IMPPAT Phytochemical identifier: IMPHY016071

Phytochemical name: (E)-2-Methyl-2-butenyl angelate

Synonymous chemical names:
(e)-2-methyl-2-butenyl angelate

External chemical identifiers:
CID:14446957

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Chemical structure information

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

InChI:
InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6-

InChIKey:
QJXVZKLQKPUDPW-OWNHSFIXSA-N

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

Functional groups:
C/C=C(/C)C, 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: 1.759

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Chemical structure download