1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-diol

• ChemBase ID: 293936
• Molecular Formular: C20H26O3
• Molecular Mass: 314.41864
• Monoisotopic Mass: 314.18819469
• SMILES: OC(c1ccc(C(C)(C)C)cc1)CC(c1ccc(OC)cc1)O
• Canonical SMILES: COc1ccc(cc1)C(CC(c1ccc(cc1)C(C)(C)C)O)O
• InChI: InChI=1S/C20H26O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12,18-19,21-22H,13H2,1-4H3
• InChIKey: GTIRDWBOUTYFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-diol
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-diol
• Synonyms: 1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)1,3-propanediol

Database IDs

• CAS Number: 70356-09-1
• MDL Number: MFCD00210252
• PubChem SID: 180679467
• PubChem CID: 12091724

CALCULATED PROPERTIES

• Acid pKa: 14.100722
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.807146
• LogD (pH = 7.4): 3.8071458
• Log P: 3.807146
• Molar Refractivity: 93.1137 cm^3
• Polarizability: 36.490547 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%