2-[4-(3-oxobutyl)phenoxy]propanoic acid

• ChemBase ID: 265400
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(C(Oc1ccc(CCC(=O)C)cc1)C)O
• Canonical SMILES: CC(=O)CCc1ccc(cc1)OC(C(=O)O)C
• InChI: InChI=1S/C13H16O4/c1-9(14)3-4-11-5-7-12(8-6-11)17-10(2)13(15)16/h5-8,10H,3-4H2,1-2H3,(H,15,16)
• InChIKey: GYDOYXODECNPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-oxobutyl)phenoxy]propanoic acid
• IUPAC Traditional name: 2-[4-(3-oxobutyl)phenoxy]propanoic acid
• Synonyms: 2-[4-(3-oxobutyl)phenoxy]propanoic acid

Database IDs

• MDL Number: MFCD09049900
• PubChem SID: 164321310
• PubChem CID: 16777442

CALCULATED PROPERTIES

• Acid pKa: 3.8330607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6039935
• LogD (pH = 7.4): -0.9726225
• Log P: 2.2742646
• Molar Refractivity: 62.5594 cm^3
• Polarizability: 24.496881 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.406

Product Information

• Purity: 95%