Summary

IMPPAT Phytochemical identifier: IMPHY017562

Phytochemical name: 3-Methylcyclopentane-1,2-dione

Synonymous chemical names:
1,2-cyclopentanedione,3-methyl-

External chemical identifiers:
CID:61209, ChEMBL:CHEMBL371371, ChEBI:173373, SureChEMBL:SCHEMBL511158, MolPort-001-766-677

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Chemical structure information

SMILES:
CC1CCC(=O)C1=O

InChI:
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3

InChIKey:
OACYKCIZDVVNJL-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)C5=O

Functional groups:
CC(=O)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC1=O

Scaffold Graph/Node level:
OC1CCCC1O

Scaffold Graph level:
CC1CCCC1C

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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: 1.363

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Chemical structure download