4-hydroxy-4-(3-methyl-4-propoxyphenyl)butanoic acid

• ChemBase ID: 18244
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: c1c(ccc(c1C)OCCC)C(CCC(=O)O)O
• Canonical SMILES: CCCOc1ccc(cc1C)C(CCC(=O)O)O
• InChI: InChI=1S/C14H20O4/c1-3-8-18-13-6-4-11(9-10(13)2)12(15)5-7-14(16)17/h4,6,9,12,15H,3,5,7-8H2,1-2H3,(H,16,17)
• InChIKey: CUELZHAUYMRIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056159
• PubChem SID: 160981551
• PubChem CID: 6485716

CALCULATED PROPERTIES

• Acid pKa: 4.0991178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.089816
• LogD (pH = 7.4): -0.5950927
• Log P: 2.5044007
• Molar Refractivity: 68.8601 cm^3
• Polarizability: 26.797453 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false