2-(3,3-diethoxyprop-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 812626
• Molecular Formular: C13H25BO4
• Molecular Mass: 256.1462
• Monoisotopic Mass: 256.18458968
• SMILES: CC1(C)OB(OC1(C)C)C=CC(OCC)OCC
• Canonical SMILES: CCOC(C=CB1OC(C(O1)(C)C)(C)C)OCC
• InChI: InChI=1S/C13H25BO4/c1-7-15-11(16-8-2)9-10-14-17-12(3,4)13(5,6)18-14/h9-11H,7-8H2,1-6H3
• InChIKey: ZXGPKUGXWIEUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-diethoxyprop-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3,3-diethoxyprop-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 3,3-DIETHOXY-1-PROPENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 153737-25-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3041
• LogD (pH = 7.4): 3.3041
• Log P: 3.3041
• Molar Refractivity: 67.1988 cm^3
• Polarizability: 28.457201 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%