3-[4-(3-oxobutyl)phenoxy]propanoic acid

• ChemBase ID: 265781
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(CCOc1ccc(CCC(=O)C)cc1)O
• Canonical SMILES: CC(=O)CCc1ccc(cc1)OCCC(=O)O
• InChI: InChI=1S/C13H16O4/c1-10(14)2-3-11-4-6-12(7-5-11)17-9-8-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
• InChIKey: CEURSLCOGMORAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-oxobutyl)phenoxy]propanoic acid
• IUPAC Traditional name: 3-[4-(3-oxobutyl)phenoxy]propanoic acid
• Synonyms: 3-[4-(3-oxobutyl)phenoxy]propanoic acid

Database IDs

• MDL Number: MFCD09042991
• PubChem SID: 164321691
• PubChem CID: 16770704

CALCULATED PROPERTIES

• Acid pKa: 4.1187935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54669356
• LogD (pH = 7.4): -1.144518
• Log P: 1.9425131
• Molar Refractivity: 62.7649 cm^3
• Polarizability: 24.497503 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%