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

C12H18O6 — CID 2942204

IUPACdiethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(=O)OCC
InChIInChI=1S/C12H18O6/c1-5-16-9(13)7-8(11(15)17-6-2)12(3,4)18-10(7)14/h7-8H,5-6H2,1-4H3
InChIKeyPWIOGVRVXUXVJT-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.68
Rot. Bonds4

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

diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate (PubChem CID 2942204) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate
PubChem CID2942204
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namediethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(=O)OCC
InChIInChI=1S/C12H18O6/c1-5-16-9(13)7-8(11(15)17-6-2)12(3,4)18-10(7)14/h7-8H,5-6H2,1-4H3
InChIKeyPWIOGVRVXUXVJT-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,4-Diethyl 2,3-diacetylbutanedioate
CID 95399
Butanedioic acid, 2-acetyl-, 1,4-diethyl ester
CID 66197
Diethyl (1-methylpropyl)malonate
CID 78940
Diethyl (2-oxopropyl)propanedioate
CID 12000252
Ethyl 5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 278358
Ethyl 2-acetyl-3-methyl-4-oxopentanoate
CID 14689360
Methyl 2,2-dimethyl-4-oxooxolane-3-carboxylate
CID 121553120
Diethyl-1-ethylpropyl malonate
CID 522426
Methyl 2,2-dimethyloxolane-3-carboxylate
CID 13780562
Ethyl 3,3-dimethyl-2-carbethoxylevulinate
CID 2848961
Diethyl 2-(3-oxobutan-2-yl)propanedioate
CID 12709514
2-Ethoxycarbonyl-4-pentanolide
CID 13172871

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate?
The IUPAC name of diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate (CID 2942204) is diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate is CCOC(=O)C1C(=O)OC(C)(C)C1C(=O)OCC.
What is the InChIKey of diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate?
The InChIKey is PWIOGVRVXUXVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-16-9(13)7-8(11(15)17-6-2)12(3,4)18-10(7)14/h7-8H,5-6H2,1-4H3.
What are the key properties of diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate?
diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-dimethyl-5-oxooxolane-3,4-dicarboxylate is sourced from PubChem (CID 2942204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).