3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid

C10H12O4S — CID 14952883

IUPAC3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
SMILESCCOC(=O)C(Cc1cccs1)C(=O)O
InChIInChI=1S/C10H12O4S/c1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)
InChIKeyPMJNEQWWZRSFCE-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.55
Rot. Bonds5

About 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid

3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid (PubChem CID 14952883) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
PubChem CID14952883
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
SMILESCCOC(=O)C(Cc1cccs1)C(=O)O
InChIInChI=1S/C10H12O4S/c1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)
InChIKeyPMJNEQWWZRSFCE-UHFFFAOYSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid (CID 14952883) is 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid is CCOC(=O)C(Cc1cccs1)C(=O)O.
What is the InChIKey of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
The InChIKey is PMJNEQWWZRSFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12).
What are the key properties of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid?
3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid is sourced from PubChem (CID 14952883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).