Summary

IMPPAT Phytochemical identifier: IMPHY017369

Phytochemical name: 2-Methyl-3-phenyl-2-propenal

Synonymous chemical names:
α-methyl cinnamaldehyde, α-methyl-cinnamaldehyde

External chemical identifiers:
CID:5354896, ChEMBL:CHEMBL1594090, ChEBI:89992, ZINC:ZINC000001589931, FDASRS:16G5N27XPA, SureChEMBL:SCHEMBL891311

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Chemical structure information

SMILES:
O=C/C(=Cc1ccccc1)/C

InChI:
InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7-

InChIKey:
VLUMOWNVWOXZAU-CLFYSBASSA-N

DeepSMILES:
O=C/C=Ccccccc6)))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamaldehydes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.508

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Chemical structure download