4-(4-hydroxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 284420
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: C(=O)(c1ccc(cc1)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C10H10O4/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4,11H,5-6H2,(H,13,14)
• InChIKey: QKDLXQWEBIYZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-hydroxyphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-hydroxyphenyl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD06249037
• PubChem SID: 180669951
• PubChem CID: 237130

CALCULATED PROPERTIES

• Acid pKa: 3.7436264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7066929
• LogD (pH = 7.4): -2.385736
• Log P: 1.0521908
• Molar Refractivity: 49.335 cm^3
• Polarizability: 18.91571 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.128

Product Information

• Purity: 95%