3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate

C11H16O6 — CID 164600663

IUPAC3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C)(C)OC1C(=O)OC
InChIInChI=1S/C11H16O6/c1-5-16-9(13)6-7(10(14)15-4)17-11(2,3)8(6)12/h6-7H,5H2,1-4H3
InChIKeyTXPPHRDHWKLRHW-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.09
Rot. Bonds3

About 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate

3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate (PubChem CID 164600663) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate
PubChem CID164600663
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C)(C)OC1C(=O)OC
InChIInChI=1S/C11H16O6/c1-5-16-9(13)6-7(10(14)15-4)17-11(2,3)8(6)12/h6-7H,5H2,1-4H3
InChIKeyTXPPHRDHWKLRHW-UHFFFAOYSA-N
XLogP0.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate (CID 164600663) is 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate is CCOC(=O)C1C(=O)C(C)(C)OC1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate?
The InChIKey is TXPPHRDHWKLRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-5-16-9(13)6-7(10(14)15-4)17-11(2,3)8(6)12/h6-7H,5H2,1-4H3.
What are the key properties of 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl 5,5-dimethyl-4-oxooxolane-2,3-dicarboxylate is sourced from PubChem (CID 164600663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).