Summary

IMPPAT Phytochemical identifier: IMPHY005497

Phytochemical name: Benzene, 1-methyl-4-(2-methylpropyl)-

Synonymous chemical names:
1-methyl-4-isobutylbenzene

External chemical identifiers:
CID:21240, ZINC:ZINC000002037391, SureChEMBL:SCHEMBL196656

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Chemical structure information

SMILES:
CC(Cc1ccc(cc1)C)C

InChI:
InChI=1S/C11H16/c1-9(2)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

InChIKey:
VCGBZXLLPCGFQM-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6))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: Phenylpropanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: -0.405

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Chemical structure download