Summary

IMPPAT Phytochemical identifier: IMPHY017523

Phytochemical name: 2-(2-Butynyl)cyclohexanone

Synonymous chemical names:
cyclohexanone, 2-(2-butynyl)-

External chemical identifiers:
CID:584585, SureChEMBL:SCHEMBL7620379

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Chemical structure information

SMILES:
CC#CCC1CCCCC1=O

InChI:
InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h9H,4-8H2,1H3

InChIKey:
JNULPQQVLJEQMV-UHFFFAOYSA-N

DeepSMILES:
CC#CCCCCCCC6=O

Functional groups:
CC#CC, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.827

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Chemical structure download