(4E)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid

• ChemBase ID: 815355
• Molecular Formular: C11H19BO4
• Molecular Mass: 226.07716
• Monoisotopic Mass: 226.13763949
• SMILES: C(=O)(CC/C=C/B1OC(C(O1)(C)C)(C)C)O
• Canonical SMILES: OC(=O)CC/C=C/B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BO4/c1-10(2)11(3,4)16-12(15-10)8-6-5-7-9(13)14/h6,8H,5,7H2,1-4H3,(H,13,14)/b8-6+
• InChIKey: UZCQRQPPMGMLND-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid
• IUPAC Traditional name: (4E)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid
• Synonyms: (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 4.423886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6204644
• LogD (pH = 7.4): -0.16787225
• Log P: 2.7305
• Molar Refractivity: 56.262 cm^3
• Polarizability: 23.91492 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%