4-ethoxy-4-oxo-3-phenylbutanoic acid

• ChemBase ID: 71697
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1cccc(c1)C(CC(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C12H14O4/c1-2-16-12(15)10(8-11(13)14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)
• InChIKey: LTZBQKMDXRGZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-4-oxo-3-phenylbutanoic acid
• IUPAC Traditional name: 4-ethoxy-4-oxo-3-phenylbutanoic acid
• Synonyms: 4-Ethoxy-4-oxo-3-phenylbutanoic acid

Database IDs

• PubChem SID: 162103731
• PubChem CID: 2894374

CALCULATED PROPERTIES

• Acid pKa: 4.368142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61995715
• LogD (pH = 7.4): -1.1313455
• Log P: 1.7810093
• Molar Refractivity: 57.7242 cm^3
• Polarizability: 22.678606 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT