Diethyl(3-oxocyclopentyl)malonate

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Basic information

CAS: 91766-21-1
Standard SMILES: CCOC(=O)C(C(=O)OCC)C1CCC(=O)C1
InChIKey: MOBDKKYJTMZJQF-UHFFFAOYSA-N
Molecular formula: C12H18O5
Average molar mass: 242.27 g/mol
Monoisotopic mass: 242.11542367

Names & identifiers

Preferred name: Diethyl(3-oxocyclopentyl)malonate
IUPAC: diethyl 2-(3-oxocyclopentyl)propanedioate

Names & synonyms

91766-21-1diethyl(3-oxocyclopentyl)malonateDTXSID40298101RefChem:338079DTXCID80249238diethyl 2-(3-oxocyclopentyl)propanedioate1,3-diethyl 2-(3-oxocyclopentyl)propanedioateNSC120564SCHEMBL5179358diethyl (3-oxocyclopentyl)propanedioateNSC-120564DS-000499

Database identifiers

CAS: 91766-21-1
PubChem CID: 274497
DTXSID: DTXSID40298101
Nikkaji: J1.089.810B

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 292

Related reactions

2 records

New reaction record

HRID 160750As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 2139245As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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