Summary

IMPPAT Phytochemical identifier: IMPHY017908

Phytochemical name: 2-Butyl-2-cyclopenten-1-one

Synonymous chemical names:
2-butyl cyclopent-2-en-1-one

External chemical identifiers:
CID:9877385, SureChEMBL:SCHEMBL1150883, MolPort-046-702-932

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Chemical structure information

SMILES:
CCCCC1=CCCC1=O

InChI:
InChI=1S/C9H14O/c1-2-3-5-8-6-4-7-9(8)10/h6H,2-5,7H2,1H3

InChIKey:
LQANWSYLRLMKDX-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CCCC5=O

Functional groups:
CC1=CCCC1=O

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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: 1.542

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Chemical structure download