1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethan-1-ol

• ChemBase ID: 110986
• Molecular Formular: C24H42O6
• Molecular Mass: 426.58668
• Monoisotopic Mass: 426.29813906
• SMILES: CCCCCC(C)(C)c1ccc(OC(OCC)(OCC)C(O)(OCC)OCC)cc1
• Canonical SMILES: CCCCCC(c1ccc(cc1)OC(C(OCC)(OCC)O)(OCC)OCC)(C)C
• InChI: InChI=1S/C24H42O6/c1-8-13-14-19-22(6,7)20-15-17-21(18-16-20)30-24(28-11-4,29-12-5)23(25,26-9-2)27-10-3/h15-18,25H,8-14,19H2,1-7H3
• InChIKey: JYQRKXVPOVNXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethan-1-ol
• IUPAC Traditional name: 1,1,2,2-tetraethoxy-2-[4-(2-methylheptan-2-yl)phenoxy]ethanol
• Synonyms: p-tert-OCTYLPHENOXYTETRAETHOXYETHANOL

Database IDs

• PubChem SID: 162106438
• PubChem CID: 25022026

CALCULATED PROPERTIES

• Acid pKa: 8.687961
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.9562993
• LogD (pH = 7.4): 6.9347825
• Log P: 6.9565806
• Molar Refractivity: 120.642 cm^3
• Polarizability: 47.461464 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217331

MP Biomedicals Rare Chemical collection