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

• ChemBase ID: 265322
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(COc1ccc(CCC(=O)C)cc1)O
• Canonical SMILES: CC(=O)CCc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C12H14O4/c1-9(13)2-3-10-4-6-11(7-5-10)16-8-12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
• InChIKey: BYUZYVCTSSHDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048028
• PubChem SID: 164321232
• PubChem CID: 15757524

CALCULATED PROPERTIES

• Acid pKa: 3.7858403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.010372285
• LogD (pH = 7.4): -1.5633277
• Log P: 1.7055004
• Molar Refractivity: 58.0655 cm^3
• Polarizability: 22.663372 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%