4-(5-ethyl-2-methoxyphenyl)-4-hydroxybutanoic acid

• ChemBase ID: 18243
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: c1(c(ccc(c1)CC)OC)C(CCC(=O)O)O
• Canonical SMILES: COc1ccc(cc1C(CCC(=O)O)O)CC
• InChI: InChI=1S/C13H18O4/c1-3-9-4-6-12(17-2)10(8-9)11(14)5-7-13(15)16/h4,6,8,11,14H,3,5,7H2,1-2H3,(H,15,16)
• InChIKey: ZJSIZHYKJPBPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethyl-2-methoxyphenyl)-4-hydroxybutanoic acid
• IUPAC Traditional name: 4-(5-ethyl-2-methoxyphenyl)-4-hydroxybutanoic acid
• Synonyms: 4-(5-Ethyl-2-methoxy-phenyl)-4-hydroxy-butyric acid; 4-(5-ethyl-2-methoxyphenyl)-4-hydroxybutanoic acid

Database IDs

• CAS Number: 879053-63-1
• MDL Number: MFCD08056158
• PubChem SID: 160981550
• PubChem CID: 6485715

CALCULATED PROPERTIES

• Acid pKa: 4.3727856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91289115
• LogD (pH = 7.4): -0.8391924
• Log P: 2.0696392
• Molar Refractivity: 64.1885 cm^3
• Polarizability: 24.960018 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