Summary

IMPPAT Phytochemical identifier: IMPHY016230

Phytochemical name: 2-Ethylcyclohexanone

Synonymous chemical names:
2-ethyl-cyclohexanone

External chemical identifiers:
CID:20474, ChEMBL:CHEMBL330114, SureChEMBL:SCHEMBL200410, MolPort-011-284-659

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Chemical structure information

SMILES:
CCC1CCCCC1=O

InChI:
InChI=1S/C8H14O/c1-2-7-5-3-4-6-8(7)9/h7H,2-6H2,1H3

InChIKey:
WKYYYUWKFPFVEY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC6=O

Functional groups:
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-Likeness score: 0.577

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Chemical structure download