diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate

C13H16O6 — CID 66913318

IUPACdiethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate
SMILESCCOC(=O)c1oc(C)c(C(C)=O)c1C(=O)OCC
InChIInChI=1S/C13H16O6/c1-5-17-12(15)10-9(7(3)14)8(4)19-11(10)13(16)18-6-2/h5-6H2,1-4H3
InChIKeyJWLIWPUUZTZGLA-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.14
Rot. Bonds5

About diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate

diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate (PubChem CID 66913318) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate
PubChem CID66913318
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namediethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate
SMILESCCOC(=O)c1oc(C)c(C(C)=O)c1C(=O)OCC
InChIInChI=1S/C13H16O6/c1-5-17-12(15)10-9(7(3)14)8(4)19-11(10)13(16)18-6-2/h5-6H2,1-4H3
InChIKeyJWLIWPUUZTZGLA-UHFFFAOYSA-N
XLogP2.14
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate?
The IUPAC name of diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate (CID 66913318) is diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate.
What is the SMILES notation for diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate?
The canonical SMILES for diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate is CCOC(=O)c1oc(C)c(C(C)=O)c1C(=O)OCC.
What is the InChIKey of diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate?
The InChIKey is JWLIWPUUZTZGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-5-17-12(15)10-9(7(3)14)8(4)19-11(10)13(16)18-6-2/h5-6H2,1-4H3.
What are the key properties of diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate?
diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate has a molecular weight of 268.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-acetyl-5-methylfuran-2,3-dicarboxylate is sourced from PubChem (CID 66913318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).