Summary

IMPPAT Phytochemical identifier: IMPHY016187

Phytochemical name: 1,4-Cyclooctadiene

Synonymous chemical names:
1,4-cyclooctadiene

External chemical identifiers:
CID:5367363, SureChEMBL:SCHEMBL828149

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Chemical structure information

SMILES:
C1CC=CCC=CC1

InChI:
InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,5,7H,3-4,6,8H2/b2-1-,7-5-

InChIKey:
DNZZPKYSGRTNGK-PQZOIKATSA-N

DeepSMILES:
CCC=CCC=CC8

Functional groups:
C/C=CC

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Molecular scaffolds

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

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 Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 1.374

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Chemical structure download