5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid

• ChemBase ID: 169595
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: c1c(ccc(c1C)OCCCC(C)(C)C(=O)O)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCCC(C(=O)O)(C)C
• InChI: InChI=1S/C15H22O3/c1-11-6-7-13(12(2)10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
• InChIKey: STDPGZDKUIITHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid
• IUPAC Traditional name: 5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid
• Synonyms: 5-(2,4-Dimethylphenoxy)-2,2-dimethylpentanoic Acid; Gemfibrozil Impurity; iso-Gemfibrozil (Gemfibrozil Impurity)

Database IDs

• CAS Number: 86837-66-3
• PubChem SID: 162263727
• PubChem CID: 29980747

CALCULATED PROPERTIES

• Acid pKa: 4.557652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4014564
• LogD (pH = 7.4): 1.6278507
• Log P: 4.3896437
• Molar Refractivity: 71.8191 cm^3
• Polarizability: 27.9333 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G305745

Gemfibrozil impurity.

REFERENCES

• Haky, J.E., et al.: J. Chromatography, 264, 287 (1983)