Summary

IMPPAT Phytochemical identifier: IMPHY016723

Phytochemical name: Benzene, 1-ethyl-3-(1-methylethyl)-

Synonymous chemical names:
m-ethyl cumene

External chemical identifiers:
CID:21030, ZINC:ZINC000002037515, SureChEMBL:SCHEMBL598569

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Chemical structure information

SMILES:
CCc1cccc(c1)C(C)C

InChI:
InChI=1S/C11H16/c1-4-10-6-5-7-11(8-10)9(2)3/h5-9H,4H2,1-3H3

InChIKey:
GSLSBTNLESMZTN-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6)CC)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: Cumenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.313

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Chemical structure download