Summary

IMPPAT Phytochemical identifier: IMPHY003313

Phytochemical name: 3-Methyl-2-cyclopenten-1-one

Synonymous chemical names:
3-methyl-2-cyclopenten-1-one

External chemical identifiers:
CID:17691, ChEMBL:CHEMBL290007, ZINC:ZINC000002035915, FDASRS:6V7RSW7273, SureChEMBL:SCHEMBL124557, MolPort-001-793-640

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Chemical structure information

SMILES:
CC1=CC(=O)CC1

InChI:
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3

InChIKey:
CHCCBPDEADMNCI-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CC5

Functional groups:
CC1=CC(=O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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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: 1.966

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Chemical structure download