Summary

IMPPAT Phytochemical identifier: IMPHY011009

Phytochemical name: 1-Methylcyclohexene

Synonymous chemical names:
1-methylcyclohexene

External chemical identifiers:
CID:11574, ZINC:ZINC000057986567, FDASRS:TE4P8Q2044, SureChEMBL:SCHEMBL3959, MolPort-001-770-056

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Chemical structure information

SMILES:
CC1=CCCCC1

InChI:
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3

InChIKey:
CTMHWPIWNRWQEG-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 1.806

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Chemical structure download