Summary

IMPPAT Phytochemical identifier: IMPHY016175

Phytochemical name: 1,3-Cyclohexadiene

Synonymous chemical names:
1,3-cyclohexadiene

External chemical identifiers:
CID:11605, ChEBI:37610, ZINC:ZINC000050878212, FDASRS:JV5W0EG5BP, SureChEMBL:SCHEMBL21859, MolPort-001-783-381

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Chemical structure information

SMILES:
C1CC=CC=C1

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

InChIKey:
MGNZXYYWBUKAII-UHFFFAOYSA-N

DeepSMILES:
CCC=CC=C6

Functional groups:
C1=CCCC=C1

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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: Olefins

NP-Likeness score: 1.613

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Chemical structure download