4-oxo-4-(2-phenylethoxy)butanoic acid

• ChemBase ID: 21730
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(CCC(=O)OCCc1ccccc1)O
• Canonical SMILES: O=C(CCC(=O)O)OCCc1ccccc1
• InChI: InChI=1S/C12H14O4/c13-11(14)6-7-12(15)16-9-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
• InChIKey: IRVZRNOWHCEDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(2-phenylethoxy)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(2-phenylethoxy)butanoic acid
• Synonyms: 4-Oxo-4-(phenethyloxy)butanoic acid

Database IDs

• MDL Number: MFCD05870554
• PubChem SID: 160985037
• PubChem CID: 1653334

CALCULATED PROPERTIES

• Acid pKa: 4.18651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4290846
• LogD (pH = 7.4): -1.2820445
• Log P: 1.7605454
• Molar Refractivity: 57.6737 cm^3
• Polarizability: 22.680204 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false