Summary

IMPPAT Phytochemical identifier: IMPHY007037

Phytochemical name: Cumene

Synonymous chemical names:
cumene, isopropyl benzenec, isopropyl benzene

External chemical identifiers:
CID:7406, ChEMBL:CHEMBL1398949, ChEBI:34656, ZINC:ZINC000001648223, FDASRS:8Q54S3XE7K, SureChEMBL:SCHEMBL6568, MolPort-000-871-975

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Chemical structure information

SMILES:
CC(c1ccccc1)C

InChI:
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey:
RWGFKTVRMDUZSP-UHFFFAOYSA-N

DeepSMILES:
CCcccccc6))))))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, Monocyclic monoterpenoids

NP-Likeness score: -0.521

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Chemical structure download