diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate

C11H16O6 — CID 131888286

IUPACdiethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COC(=O)C1C
InChIInChI=1S/C11H16O6/c1-4-15-9(13)11(10(14)16-5-2)6-17-8(12)7(11)3/h7H,4-6H2,1-3H3
InChIKeyGRBDUEXHESHLPC-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.29
Rot. Bonds4

About diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate

diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate (PubChem CID 131888286) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
PubChem CID131888286
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namediethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)COC(=O)C1C
InChIInChI=1S/C11H16O6/c1-4-15-9(13)11(10(14)16-5-2)6-17-8(12)7(11)3/h7H,4-6H2,1-3H3
InChIKeyGRBDUEXHESHLPC-UHFFFAOYSA-N
XLogP0.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.29
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

ethyl (3R,4R)-4-hydroxy-5-oxo-3-phenyloxolane-3-carboxylate
CID 10332326
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
CID 15130485
diethyl 6-oxooxane-3,3-dicarboxylate
CID 172560862
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
CID 14817744
diethyl 2-methyl-3-[(Z)-(113C)prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101120888
diethyl (1R,5S)-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730024
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
diethyl 2-(bromomethyl)cyclopropane-1,1-dicarboxylate
CID 12740750
diethyl 2-propylcyclopropane-1,1-dicarboxylate
CID 14811904
diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate
CID 102129158

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate?
The IUPAC name of diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate (CID 131888286) is diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)COC(=O)C1C.
What is the InChIKey of diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate?
The InChIKey is GRBDUEXHESHLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-15-9(13)11(10(14)16-5-2)6-17-8(12)7(11)3/h7H,4-6H2,1-3H3.
What are the key properties of diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate?
diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate has a molecular weight of 244.24 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methyl-5-oxooxolane-3,3-dicarboxylate is sourced from PubChem (CID 131888286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).