Summary

IMPPAT Phytochemical identifier: IMPHY017173

Phytochemical name: 2,6-Dimethylcyclohexanone

Synonymous chemical names:
2,6-dimethyl cyclohexanone

External chemical identifiers:
CID:17780, SureChEMBL:SCHEMBL83778, MolPort-003-925-748

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Chemical structure information

SMILES:
O=C1C(C)CCCC1C

InChI:
InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3

InChIKey:
AILVYPLQKCQNJC-UHFFFAOYSA-N

DeepSMILES:
O=CCC)CCCC6C

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: 0.968

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Chemical structure download