Summary

IMPPAT Phytochemical identifier: IMPHY016797

Phytochemical name: 4-Methylstyrene

Synonymous chemical names:
p-dimethylstyrene

External chemical identifiers:
CID:12161, ChEMBL:CHEMBL3187064, ChEBI:173312, ZINC:ZINC000002039648, FDASRS:HJ7H0G60Q0, SureChEMBL:SCHEMBL14911, MolPort-001-784-276

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Chemical structure information

SMILES:
C=Cc1ccc(cc1)C

InChI:
InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3

InChIKey:
JLBJTVDPSNHSKJ-UHFFFAOYSA-N

DeepSMILES:
C=Ccccccc6))C

Functional groups:
cC=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: Styrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: -0.146

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Chemical structure download