4-(4-ethoxy-3-methylphenyl)-4-hydroxybutanoic acid

• ChemBase ID: 18242
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: c1c(ccc(c1C)OCC)C(CCC(=O)O)O
• Canonical SMILES: CCOc1ccc(cc1C)C(CCC(=O)O)O
• InChI: InChI=1S/C13H18O4/c1-3-17-12-6-4-10(8-9(12)2)11(14)5-7-13(15)16/h4,6,8,11,14H,3,5,7H2,1-2H3,(H,15,16)
• InChIKey: MXEQIRCHABLPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-4-hydroxybutanoic acid
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-4-hydroxybutanoic acid
• Synonyms: 4-(4-Ethoxy-3-methyl-phenyl)-4-hydroxy-butyric acid; 4-(4-ethoxy-3-methylphenyl)-4-hydroxybutanoic acid

Database IDs

• CAS Number: 879053-56-2
• MDL Number: MFCD08056157
• PubChem SID: 160981549
• PubChem CID: 6485714

CALCULATED PROPERTIES

• Acid pKa: 4.0992594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5674287
• LogD (pH = 7.4): -1.1175262
• Log P: 1.9818784
• Molar Refractivity: 64.3361 cm^3
• Polarizability: 24.961813 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false