Summary

IMPPAT Phytochemical identifier: IMPHY012301

Phytochemical name: 2,6,6-Trimethyl-2-hydroxycyclohexanone

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

External chemical identifiers:
CID:101115, ChEBI:171777, FDASRS:MH0UUM21K0, SureChEMBL:SCHEMBL1244972

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Chemical structure information

SMILES:
O=C1C(C)(C)CCCC1(C)O

InChI:
InChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3

InChIKey:
FWCGLHYHGUHPRY-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C)CCCC6C)O

Functional groups:
CC(C)=O, CO

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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: 2.153

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Chemical structure download