Summary

IMPPAT Phytochemical identifier: IMPHY009865

Phytochemical name: alpha,3-Dimethylstyrene

Synonymous chemical names:
m-cymenene

External chemical identifiers:
CID:70759, ZINC:ZINC000002004395, FDASRS:3EY8GVM0DX, SureChEMBL:SCHEMBL610252, MolPort-006-112-966

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Chemical structure information

SMILES:
Cc1cccc(c1)C(=C)C

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

InChIKey:
XXTQHVKTTBLFRI-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)C=C)C

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-Likeness score: -0.392

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Chemical structure download