Summary

IMPPAT Phytochemical identifier: IMPHY016923

Phytochemical name: 4-Hydroxy-2,6,6-trimethyl-1-cyclohexanone

Synonymous chemical names:
4-hydroxy-2,6,6-trimethyl-1-cyclohexanone

Chemical structure information

SMILES:
OC1CC(C)C(=O)C(C1)(C)C

InChI:
InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3

InChIKey:
CSPVUHYZUZZRGF-UHFFFAOYSA-N

DeepSMILES:
OCCCC)C=O)CC6)C)C

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: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 2.749

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Chemical structure download