Summary

IMPPAT Phytochemical identifier: IMPHY015165

Phytochemical name: 1,4-Cyclohexadiene

Synonymous chemical names:
1-4-cyclohexadiene

External chemical identifiers:
CID:12343, ChEBI:37611, ZINC:ZINC000002011429, FDASRS:0F8Z5909QZ, SureChEMBL:SCHEMBL22260, MolPort-003-926-141

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Chemical structure information

SMILES:
C1=CCC=CC1

InChI:
InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2

InChIKey:
UVJHQYIOXKWHFD-UHFFFAOYSA-N

DeepSMILES:
C=CCC=CC6

Functional groups:
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: Olefins

NP-Likeness score: 1.34

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Chemical structure download