Summary

IMPPAT Phytochemical identifier: IMPHY017576

Phytochemical name: 3-Ethyl-2-hydroxy-2-cyclopenten-1-one

Synonymous chemical names:
2-cyclopenten-1-one,3-ethyl-2-hydroxy-

External chemical identifiers:
CID:62752, ZINC:ZINC000025695693, FDASRS:XH8EA788C9, SureChEMBL:SCHEMBL1171891, MolPort-000-003-562

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Chemical structure information

SMILES:
CCC1=C(O)C(=O)CC1

InChI:
InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3

InChIKey:
JHWFWLUAUPZUCP-UHFFFAOYSA-N

DeepSMILES:
CCC=CO)C=O)CC5

Functional groups:
CC1=C(O)C(=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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.357

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Chemical structure download