Summary

IMPPAT Phytochemical identifier: IMPHY017040

Phytochemical name: Bicyclo[3.1.1]heptan-3-one

Synonymous chemical names:
bicyclo [3.1.1] heptan-3-one

External chemical identifiers:
CID:12852568, SureChEMBL:SCHEMBL11240031, MolPort-047-412-545

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Chemical structure information

SMILES:
O=C1CC2CC(C1)C2

InChI:
InChI=1S/C7H10O/c8-7-3-5-1-6(2-5)4-7/h5-6H,1-4H2

InChIKey:
OLIHTAXECHFKNS-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC6)C4

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(C1)C2

Scaffold Graph/Node level:
OC1CC2CC(C1)C2

Scaffold Graph level:
CC1CC2CC(C1)C2

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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: 1.004

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Chemical structure download