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

C11H12O6 — CID 14387571

IUPACdimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate
SMILESCOC(=O)c1c(C)oc(C(C)=O)c1C(=O)OC
InChIInChI=1S/C11H12O6/c1-5(12)9-8(11(14)16-4)7(6(2)17-9)10(13)15-3/h1-4H3
InChIKeyKUOPVWVTFNOKDV-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.36
Rot. Bonds3

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

dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate (PubChem CID 14387571) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate
PubChem CID14387571
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namedimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate
SMILESCOC(=O)c1c(C)oc(C(C)=O)c1C(=O)OC
InChIInChI=1S/C11H12O6/c1-5(12)9-8(11(14)16-4)7(6(2)17-9)10(13)15-3/h1-4H3
InChIKeyKUOPVWVTFNOKDV-UHFFFAOYSA-N
XLogP1.36
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-acetyl-5-methylfuran-3,4-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 dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate (CID 14387571) is dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate is COC(=O)c1c(C)oc(C(C)=O)c1C(=O)OC.
What is the InChIKey of dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate?
The InChIKey is KUOPVWVTFNOKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-5(12)9-8(11(14)16-4)7(6(2)17-9)10(13)15-3/h1-4H3.
What are the key properties of dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate?
dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate has a molecular weight of 240.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 14387571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).