3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid

C10H12O4S — CID 68649666

IUPAC3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)c1cccs1
InChIInChI=1S/C10H12O4S/c1-3-14-9(13)10(2,8(11)12)7-5-4-6-15-7/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyBNEOSSXDBVNFGD-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.65
Rot. Bonds4

About 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid

3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid (PubChem CID 68649666) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid
PubChem CID68649666
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid
SMILESCCOC(=O)C(C)(C(=O)O)c1cccs1
InChIInChI=1S/C10H12O4S/c1-3-14-9(13)10(2,8(11)12)7-5-4-6-15-7/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyBNEOSSXDBVNFGD-UHFFFAOYSA-N
XLogP1.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid 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 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid (CID 68649666) is 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid is CCOC(=O)C(C)(C(=O)O)c1cccs1.
What is the InChIKey of 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid?
The InChIKey is BNEOSSXDBVNFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-3-14-9(13)10(2,8(11)12)7-5-4-6-15-7/h4-6H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid?
3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 68649666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).