diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate

C13H18O7 — CID 52915830

IUPACdiethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(OCC)C(=O)OC1(C)C(=O)OCC
InChIInChI=1S/C13H18O7/c1-5-17-9-8(10(14)18-6-2)13(4,20-11(9)15)12(16)19-7-3/h5-7H2,1-4H3
InChIKeyKIMMJLIXTYEFAK-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.72
Rot. Bonds6

About diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate

diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate (PubChem CID 52915830) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate
PubChem CID52915830
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namediethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(OCC)C(=O)OC1(C)C(=O)OCC
InChIInChI=1S/C13H18O7/c1-5-17-9-8(10(14)18-6-2)13(4,20-11(9)15)12(16)19-7-3/h5-7H2,1-4H3
InChIKeyKIMMJLIXTYEFAK-UHFFFAOYSA-N
XLogP0.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate?
The IUPAC name of diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate (CID 52915830) is diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate is CCOC(=O)C1=C(OCC)C(=O)OC1(C)C(=O)OCC.
What is the InChIKey of diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate?
The InChIKey is KIMMJLIXTYEFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-5-17-9-8(10(14)18-6-2)13(4,20-11(9)15)12(16)19-7-3/h5-7H2,1-4H3.
What are the key properties of diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate?
diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate has a molecular weight of 286.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-ethoxy-2-methyl-5-oxofuran-2,3-dicarboxylate is sourced from PubChem (CID 52915830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).