Summary

IMPPAT Phytochemical identifier: IMPHY017657

Phytochemical name: 2-Methylallyl 2-methylisocrotonate

Synonymous chemical names:
2-methyl-2-propenyl angelate

External chemical identifiers:
CID:6437425, SureChEMBL:SCHEMBL4894530

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Chemical structure information

SMILES:
C/C=C(C(=O)OCC(=C)C)/C

InChI:
InChI=1S/C9H14O2/c1-5-8(4)9(10)11-6-7(2)3/h5H,2,6H2,1,3-4H3/b8-5-

InChIKey:
PNRCWIZNCBKLMH-YVMONPNESA-N

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

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

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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: 1.491

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Chemical structure download