Summary

IMPPAT Phytochemical identifier: IMPHY017063

Phytochemical name: 3,3,5-Trimethylcyclohexanone

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

External chemical identifiers:
CID:13398, ChEMBL:CHEMBL3186483, FDASRS:QXG9U7N202, SureChEMBL:SCHEMBL24862, MolPort-001-793-291

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Chemical structure information

SMILES:
CC1CC(=O)CC(C1)(C)C

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

InChIKey:
POSWICCRDBKBMH-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)CCC6)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: Monoterpenoids

NP-Likeness score: 1.475

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Chemical structure download