Summary

IMPPAT Phytochemical identifier: IMPHY017251

Phytochemical name: 3-Phenyl-1-butene

Synonymous chemical names:
1-methyl-2(prop-2-enyl) benzene, 1-methyl-2(prop-2-enyl)benzene

External chemical identifiers:
CID:275617, SureChEMBL:SCHEMBL132606

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Chemical structure information

SMILES:
C=CC(c1ccccc1)C

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

InChIKey:
CHPXLAPHLQIKCA-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6))))))C

Functional groups:
C=CC

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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

NP-Likeness score: 0.411

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Chemical structure download