Summary

IMPPAT Phytochemical identifier: IMPHY017967

Phytochemical name: 3,5,5-Trimethyl-2-cyclohexanone

Synonymous chemical names:
3,5,5-trimethyl-2-cyclohexanone

Chemical structure information

SMILES:
O=C1CCC(CC1C)(C)C

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

InChIKey:
JEANOXXXGPLTOI-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC6C)))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, Monoterpenoids

NP Classifier Class: Apocarotenoids(ε-), Carane monoterpenoids

NP-Likeness score: 2.048

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Chemical structure download