Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018200

Phytochemical name: Benzene, 1-methyl-4-[(1-methylethylidene)cyclopropyl]-

Synonymous chemical names:
Benzene, 1-methyl-4-[(1-methylethylidene)cyclopropyl]-

External chemical identifiers:
CID:CID_593887

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Chemical structure information

SMILES:
Cc1ccc(cc1)C1CC1=C(C)C

InChI:
InChI=1S/C13H16/c1-9(2)12-8-13(12)11-6-4-10(3)5-7-11/h4-7,13H,8H2,1-3H3

InChIKey:
CANLPUOPOQWSAJ-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6))CCC3=CC)C

Functional groups:
CC(C)=C1CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC1c1ccccc1

Scaffold Graph/Node level:
CC1CC1C1CCCCC1

Scaffold Graph level:
CC1CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Toluenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 0.456

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Chemical structure download