Summary

IMPPAT Phytochemical identifier: IMPHY016311

Phytochemical name: 2,4-Dimethylcyclobutanone

Synonymous chemical names:
2,4-dimethylcyclobutanone

External chemical identifiers:
CID:12590282, SureChEMBL:SCHEMBL2692834

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Chemical structure information

SMILES:
CC1CC(C1=O)C

InChI:
InChI=1S/C6H10O/c1-4-3-5(2)6(4)7/h4-5H,3H2,1-2H3

InChIKey:
DJYHNXPUOPESJN-UHFFFAOYSA-N

DeepSMILES:
CCCCC4=O))C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC1

Scaffold Graph/Node level:
OC1CCC1

Scaffold Graph level:
CC1CCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 1.224

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Chemical structure download