Summary

IMPPAT Phytochemical identifier: IMPHY005364

Phytochemical name: 2,2,6-Trimethylcyclohexanone

Synonymous chemical names:
2,2,6-trimethyl-cyclohexanone, 2,2,6-trimethylcyclohexanone, 2,6,6,-trimethylcyclohexanone, 2,6,6-trimethylcyclohexanone, cyclohexanone, 2,2,6-trimethyl-

External chemical identifiers:
CID:17000, FDASRS:CQ3ZL1YW7R, SureChEMBL:SCHEMBL107630, MolPort-003-939-731

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Chemical structure information

SMILES:
CC1CCCC(C1=O)(C)C

InChI:
InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3

InChIKey:
ZPVOLGVTNLDBFI-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC6=O))C)C

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 Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.145

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Chemical structure download