Summary

IMPPAT Phytochemical identifier: IMPHY017368

Phytochemical name: Benzene, (1-methyl-1-propenyl)-, (E)-

Synonymous chemical names:
α,β-dimethylstyrene, α-β-dimethylstyrene

External chemical identifiers:
CID:5354125, ChEMBL:CHEMBL40948, ZINC:ZINC000001587695, SureChEMBL:SCHEMBL395021

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Chemical structure information

SMILES:
C/C=C(/c1ccccc1)C

InChI:
InChI=1S/C10H12/c1-3-9(2)10-7-5-4-6-8-10/h3-8H,1-2H3/b9-3+

InChIKey:
UGUYQBMBIJFNRM-YCRREMRBSA-N

DeepSMILES:
C/C=C/cccccc6))))))C

Functional groups:
c/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: Phenylpropenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.592

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Chemical structure download