Summary

IMPPAT Phytochemical identifier: IMPHY016177

Phytochemical name: 1,3-Cyclooctadiene

Synonymous chemical names:
1,3-cyclooctadiene

External chemical identifiers:
CID:299882, SureChEMBL:SCHEMBL29665, MolPort-003-910-795

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Chemical structure information

SMILES:
C1CCC=CC=CC1

InChI:
InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2-

InChIKey:
RRKODOZNUZCUBN-CCAGOZQPSA-N

DeepSMILES:
CCCC=CC=CC8

Functional groups:
C/C=CC=C/C

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Molecular scaffolds

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

Scaffold Graph/Node level:
C1CCCCCCC1

Scaffold Graph level:
C1CCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Olefins

NP-Likeness score: 1.149

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Chemical structure download