diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate

C12H18O6 — CID 164600368

IUPACdiethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate
SMILESCCOC(=O)C1OC(C)(C)C(=O)C1C(=O)OCC
InChIInChI=1S/C12H18O6/c1-5-16-10(14)7-8(11(15)17-6-2)18-12(3,4)9(7)13/h7-8H,5-6H2,1-4H3
InChIKeyODXPCHCQERFXRX-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.48
Rot. Bonds4

About diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate

diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate (PubChem CID 164600368) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate
PubChem CID164600368
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namediethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate
SMILESCCOC(=O)C1OC(C)(C)C(=O)C1C(=O)OCC
InChIInChI=1S/C12H18O6/c1-5-16-10(14)7-8(11(15)17-6-2)18-12(3,4)9(7)13/h7-8H,5-6H2,1-4H3
InChIKeyODXPCHCQERFXRX-UHFFFAOYSA-N
XLogP0.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(5,5-dimethyl-4-oxooxolan-3-yl)-2-oxoacetate
CID 137698753
ethyl (4R,5S)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 177857107
tert-butyl (4S,5R)-4,5-dimethoxy-3-oxohexanoate
CID 129072334
ethyl (4R,5R)-5-(difluoromethyl)-4,5-dimethyl-3-oxooxolane-2-carboxylate
CID 156444732
Ethyl 5-(difluoromethyl)-4,5-dimethyl-3-oxooxolane-2-carboxylate
CID 156444735
Ethyl cis-4,5-dimethyl-3-oxo-5-(trifluoromethyl)tetrahydrofuran-2-carboxylate
CID 156444970
Ethyl 4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156444972
ethyl (4R,5R)-4-ethyl-5-methyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156445138
Ethyl 4-ethyl-5-methyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 156445139
ethyl (2R)-4,5-dimethyl-3-oxo-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175537784
2-Methyl-4,5-dicarbethoxytetrahydro-3-furanone
CID 129790139
diethyl (2R,3R,4S)-4-ethyloxolane-2,3-dicarboxylate
CID 132820998

Frequently Asked Questions

What is the IUPAC name of diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate?
The IUPAC name of diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate (CID 164600368) is diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate is CCOC(=O)C1OC(C)(C)C(=O)C1C(=O)OCC.
What is the InChIKey of diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate?
The InChIKey is ODXPCHCQERFXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-16-10(14)7-8(11(15)17-6-2)18-12(3,4)9(7)13/h7-8H,5-6H2,1-4H3.
What are the key properties of diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate?
diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 164600368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).