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

C13H18O6 — CID 11651928

IUPACdiethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate
SMILESCCOC(=O)C1=C(C)C(CC)(C(=O)OCC)OC1=O
InChIInChI=1S/C13H18O6/c1-5-13(12(16)18-7-3)8(4)9(11(15)19-13)10(14)17-6-2/h5-7H2,1-4H3
InChIKeyIXJGPSOFOHGQAM-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.13
Rot. Bonds5

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

diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate (PubChem CID 11651928) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate
PubChem CID11651928
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namediethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate
SMILESCCOC(=O)C1=C(C)C(CC)(C(=O)OCC)OC1=O
InChIInChI=1S/C13H18O6/c1-5-13(12(16)18-7-3)8(4)9(11(15)19-13)10(14)17-6-2/h5-7H2,1-4H3
InChIKeyIXJGPSOFOHGQAM-UHFFFAOYSA-N
XLogP1.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate?
The IUPAC name of diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate (CID 11651928) is diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate.
What is the SMILES notation for diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate?
The canonical SMILES for diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate is CCOC(=O)C1=C(C)C(CC)(C(=O)OCC)OC1=O.
What is the InChIKey of diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate?
The InChIKey is IXJGPSOFOHGQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-13(12(16)18-7-3)8(4)9(11(15)19-13)10(14)17-6-2/h5-7H2,1-4H3.
What are the key properties of diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate?
diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate has a molecular weight of 270.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-3-methyl-5-oxofuran-2,4-dicarboxylate is sourced from PubChem (CID 11651928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).