Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018046

Phytochemical name: 1-Methyl-1,4-cyclohexadiene

Synonymous chemical names:
1-Methyl-1,4-cyclohexadiene

External chemical identifiers:
CID:CID_78006, ZINC:ZINC000001699512, FDASRS:C2C4JK5I2M, SureChEMBL:SCHEMBL335750, Molport-003-960-199

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Chemical structure information

SMILES:
CC1=CCC=CC1

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

InChIKey:
QDXQAOGNBCOEQX-UHFFFAOYSA-N

DeepSMILES:
CC=CCC=CC6

Functional groups:
CC=C(C)C, CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC=CC1

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: 3.077

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Chemical structure download