Summary

IMPPAT Phytochemical identifier: IMPHY016256

Phytochemical name: 2-Methyl-3-phenyl-1-propene

Synonymous chemical names:
2-methyl-2-propenylbenzene

External chemical identifiers:
CID:18687, ZINC:ZINC000002027307, SureChEMBL:SCHEMBL531194

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Chemical structure information

SMILES:
CC(=C)Cc1ccccc1

InChI:
InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3

InChIKey:
MXTNFIYGTWARIN-UHFFFAOYSA-N

DeepSMILES:
CC=C)Ccccccc6

Functional groups:
C=C(C)C

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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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: -0.136

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Chemical structure download