Summary

IMPPAT Phytochemical identifier: IMPHY011124

Phytochemical name: 4,4,6-Trimethylcyclohex-2-en-1-one

Synonymous chemical names:
4,4,6-trimethyl-2-cyclohexen-1-one

External chemical identifiers:
CID:114507, SureChEMBL:SCHEMBL900857

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Chemical structure information

SMILES:
CC1CC(C)(C)C=CC1=O

InChI:
InChI=1S/C9H14O/c1-7-6-9(2,3)5-4-8(7)10/h4-5,7H,6H2,1-3H3

InChIKey:
PLXVUZMJQPEWPH-UHFFFAOYSA-N

DeepSMILES:
CCCCC)C)C=CC6=O

Functional groups:
CC=CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

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 Classifier Class: Monocyclic monoterpenoids

NP-Likeness score: 2.529

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Chemical structure download