Summary

IMPPAT Phytochemical identifier: IMPHY004063

Phytochemical name: 2,2,6-Trimethylcyclohexane-1,4-dione

Synonymous chemical names:
3,5,5-trimethyl-1,4-cyclohexadione, 3,5,5-trimethylcyclohexa-1,4-dion-2-ene, 3,5,5-trimethylcyclohexa-1,4-dione

External chemical identifiers:
CID:30181, SureChEMBL:SCHEMBL1720186, MolPort-022-879-208

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Chemical structure information

SMILES:
O=C1CC(C)C(=O)C(C1)(C)C

InChI:
InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3

InChIKey:
HVHHZSFNAYSPSA-UHFFFAOYSA-N

DeepSMILES:
O=CCCC)C=O)CC6)C)C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(=O)CC1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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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: 1.54

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Chemical structure download