(3E)-2-methyl-4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-en-2-ol

• ChemBase ID: 815341
• Molecular Formular: C17H25BO3
• Molecular Mass: 288.1896
• Monoisotopic Mass: 288.18967506
• SMILES: CC(/C=C/c1cc(ccc1)B1OC(C(O1)(C)C)(C)C)(O)C
• Canonical SMILES: CC(/C=C/c1cccc(c1)B1OC(C(O1)(C)C)(C)C)(O)C
• InChI: InChI=1S/C17H25BO3/c1-15(2,19)11-10-13-8-7-9-14(12-13)18-20-16(3,4)17(5,6)21-18/h7-12,19H,1-6H3/b11-10+
• InChIKey: TZLBEINRVHMPRN-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2-methyl-4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-en-2-ol
• IUPAC Traditional name: (3E)-2-methyl-4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-en-2-ol
• Synonyms: (E)-2-methyl-4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)but-3-en-2-ol

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 15.0137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3369
• LogD (pH = 7.4): 4.3368998
• Log P: 4.3369
• Molar Refractivity: 81.9046 cm^3
• Polarizability: 33.670544 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%