Summary

IMPPAT Phytochemical identifier: IMPHY012618

Phytochemical name: 1,2-Cyclopentanedione

Synonymous chemical names:
1,2-cyclopentane dione

External chemical identifiers:
CID:566657, ZINC:ZINC000100626281, SureChEMBL:SCHEMBL289021, MolPort-029-944-668

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Chemical structure information

SMILES:
O=C1CCCC1=O

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

InChIKey:
CIISBNCSMVCNIP-UHFFFAOYSA-N

DeepSMILES:
O=CCCCC5=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: 0.002

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Chemical structure download