Summary

IMPPAT Phytochemical identifier: IMPHY016782

Phytochemical name: o-Isopropenyltoluene

Synonymous chemical names:
o-isopropenyltoluene

External chemical identifiers:
CID:81886, ZINC:ZINC000001685150, SureChEMBL:SCHEMBL318284, MolPort-003-931-738

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Chemical structure information

SMILES:
CC(=C)c1ccccc1C

InChI:
InChI=1S/C10H12/c1-8(2)10-7-5-4-6-9(10)3/h4-7H,1H2,2-3H3

InChIKey:
OGMSGZZPTQNTIK-UHFFFAOYSA-N

DeepSMILES:
CC=C)cccccc6C

Functional groups:
cC(=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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 0.104

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Chemical structure download