4-(4-hydroxy-3,5-dimethylphenyl)-4-oxobutanoic acid

• ChemBase ID: 17802
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(cc(c(c(c1)C)O)C)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C12H14O4/c1-7-5-9(6-8(2)12(7)16)10(13)3-4-11(14)15/h5-6,16H,3-4H2,1-2H3,(H,14,15)
• InChIKey: KKCAMFSPJNWASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-3,5-dimethylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-hydroxy-3,5-dimethylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-Hydroxy-3,5-dimethyl-phenyl)-4-oxo-butyric acid

Database IDs

• MDL Number: MFCD07186558
• PubChem SID: 160981109
• PubChem CID: 3164838

CALCULATED PROPERTIES

• Acid pKa: 4.0606165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62724596
• LogD (pH = 7.4): -1.0766522
• Log P: 2.0790336
• Molar Refractivity: 59.4174 cm^3
• Polarizability: 22.428934 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false