4-hydroxy-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid

• ChemBase ID: 31469
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: c1(cc(c(cc1C)OC)C)C(CCC(=O)O)O
• Canonical SMILES: Cc1cc(OC)c(cc1C(CCC(=O)O)O)C
• InChI: InChI=1S/C13H18O4/c1-8-7-12(17-3)9(2)6-10(8)11(14)4-5-13(15)16/h6-7,11,14H,4-5H2,1-3H3,(H,15,16)
• InChIKey: CVXGRCQCQPJBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
• IUPAC Traditional name: 4-hydroxy-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
• Synonyms: 4-hydroxy-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid; 4-Hydroxy-4-(4-methoxy-2,5-dimethyl-phenyl)-butyric acid

Database IDs

• CAS Number: 879053-36-8
• MDL Number: MFCD07791456
• PubChem SID: 160994776
• PubChem CID: 6500149

CALCULATED PROPERTIES

• Acid pKa: 4.220293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8389931
• LogD (pH = 7.4): -0.8810545
• Log P: 2.1384919
• Molar Refractivity: 64.6287 cm^3
• Polarizability: 24.887032 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