Summary

IMPPAT Phytochemical identifier: IMPHY016530

Phytochemical name: Bicyclo[3.1.1]heptan-2-one

Synonymous chemical names:
bicyclo (3.1.1)heptan-2-one

External chemical identifiers:
CID:548958, ZINC:ZINC000032213854, SureChEMBL:SCHEMBL8206110, MolPort-035-679-166

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Chemical structure information

SMILES:
O=C1CCC2CC1C2

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

InChIKey:
PMAXNHPFNDQMAO-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC6C4

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CC1C2

Scaffold Graph/Node level:
OC1CCC2CC1C2

Scaffold Graph level:
CC1CCC2CC1C2

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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: 0.955

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Chemical structure download