Summary

IMPPAT Phytochemical identifier: IMPHY012241

Phytochemical name: 1,3-Cyclopentanedione

Synonymous chemical names:
1,3-cyclopentanedione

External chemical identifiers:
CID:77466, ChEMBL:CHEMBL224233, ChEBI:41456, ZINC:ZINC000003861294, FDASRS:98107S5K06, SureChEMBL:SCHEMBL73117, MolPort-000-002-566

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Chemical structure information

SMILES:
O=C1CCC(=O)C1

InChI:
InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2

InChIKey:
LOGSONSNCYTHPS-UHFFFAOYSA-N

DeepSMILES:
O=CCCC=O)C5

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(=O)C1

Scaffold Graph/Node level:
OC1CCC(O)C1

Scaffold Graph level:
CC1CCC(C)C1

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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: Polyketides

NP-Likeness score: 1.168

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Chemical structure download