Summary

IMPPAT Phytochemical identifier: IMPHY017006

Phytochemical name: 1-Methyl-1,3-cyclohexadiene

Synonymous chemical names:
1-methl-1,3-cyclohexadiene, cyclohexadiene 1-methyl-1,3-

External chemical identifiers:
CID:121731, ChEBI:165805, ZINC:ZINC000078366699, FDASRS:NZ9H475GT1, SureChEMBL:SCHEMBL368085

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Chemical structure information

SMILES:
CC1=CC=CCC1

InChI:
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3

InChIKey:
QMFJIJFIHIDENY-UHFFFAOYSA-N

DeepSMILES:
CC=CC=CCC6

Functional groups:
CC1=CC=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

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-Likeness score: 3.143

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Chemical structure download