Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003268

Phytochemical name: 3-Methylcyclohexanone

Synonymous chemical names:
3-methyl cyclohexanone, 3-methylcyclohexanone, Cyclohexanone,3-methyl, 3-methyicyiohexanone

External chemical identifiers:
CID:CID_11567, FDASRS:255L4HTY2B, SureChEMBL:SCHEMBL22708, MolPort-001-793-304

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Chemical structure information

SMILES:
CC1CCCC(=O)C1

InChI:
InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3

InChIKey:
UJBOOUHRTQVGRU-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)C6

Functional groups:
CC(=O)C

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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 Classifier Class: Menthane monoterpenoids

NP-Likeness score: 1.242

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Chemical structure download