4-[3-(4-hydroxy-3,5-dimethylphenyl)pentan-3-yl]-2,6-dimethylphenol

• ChemBase ID: 87096
• Molecular Formular: C21H28O2
• Molecular Mass: 312.44582
• Monoisotopic Mass: 312.20893014
• SMILES: Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(CC)CC)C
• Canonical SMILES: CCC(c1cc(C)c(c(c1)C)O)(c1cc(C)c(c(c1)C)O)CC
• InChI: InChI=1S/C21H28O2/c1-7-21(8-2,17-9-13(3)19(22)14(4)10-17)18-11-15(5)20(23)16(6)12-18/h9-12,22-23H,7-8H2,1-6H3
• InChIKey: OJYXCTGERVXAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-hydroxy-3,5-dimethylphenyl)pentan-3-yl]-2,6-dimethylphenol
• IUPAC Traditional name: 4-[3-(4-hydroxy-3,5-dimethylphenyl)pentan-3-yl]-2,6-dimethylphenol
• Synonyms: 4-[1-ethyl-1-(4-hydroxy-3,5-dimethylphenyl)propyl]-2,6-dimethylphenol

Database IDs

• CAS Number: 13044-18-3
• MDL Number: MFCD00174366
• PubChem SID: 162074212
• PubChem CID: 2747677

CALCULATED PROPERTIES

• Acid pKa: 10.476233
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.987794
• LogD (pH = 7.4): 6.987436
• Log P: 6.987798
• Molar Refractivity: 108.6419 cm^3
• Polarizability: 37.3481 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false