Summary

IMPPAT Phytochemical identifier: IMPHY017466

Phytochemical name: Cyclooctane, (1-methylpropyl)-

Synonymous chemical names:
(1-methylpropyl)cyclooctane

External chemical identifiers:
CID:549894, SureChEMBL:SCHEMBL1192741

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Chemical structure information

SMILES:
CCC(C1CCCCCCC1)C

InChI:
InChI=1S/C12H24/c1-3-11(2)12-9-7-5-4-6-8-10-12/h11-12H,3-10H2,1-2H3

InChIKey:
WWQZOWLEGAPJPX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCC8))))))))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCCCC1

Scaffold Graph/Node level:
C1CCCCCCC1

Scaffold Graph level:
C1CCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Saturated hydrocarbons

ClassyFire Subclass: Cycloalkanes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.398

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Chemical structure download