4-hydroxy-4-(4-methoxy-3-methylphenyl)butanoic acid

• ChemBase ID: 18241
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1c(ccc(c1C)OC)C(CCC(=O)O)O
• Canonical SMILES: COc1ccc(cc1C)C(CCC(=O)O)O
• InChI: InChI=1S/C12H16O4/c1-8-7-9(3-5-11(8)16-2)10(13)4-6-12(14)15/h3,5,7,10,13H,4,6H2,1-2H3,(H,14,15)
• InChIKey: MEJXHSLFFRKQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(4-methoxy-3-methylphenyl)butanoic acid
• IUPAC Traditional name: 4-hydroxy-4-(4-methoxy-3-methylphenyl)butanoic acid
• Synonyms: 4-Hydroxy-4-(4-methoxy-3-methyl-phenyl)-butyric acid

Database IDs

• MDL Number: MFCD08056156
• PubChem SID: 160981548
• PubChem CID: 6485713

CALCULATED PROPERTIES

• Acid pKa: 4.1010704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21234925
• LogD (pH = 7.4): -1.4731954
• Log P: 1.6250705
• Molar Refractivity: 59.5875 cm^3
• Polarizability: 23.12783 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false