bis(propan-2-yl) [2-(4-methylphenyl)ethynyl]boronate

• ChemBase ID: 87553
• Molecular Formular: C15H21BO2
• Molecular Mass: 244.13704
• Monoisotopic Mass: 244.16346031
• SMILES: B(C#Cc1ccc(cc1)C)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OB(OC(C)C)C#Cc1ccc(cc1)C)C
• InChI: InChI=1S/C15H21BO2/c1-12(2)17-16(18-13(3)4)11-10-15-8-6-14(5)7-9-15/h6-9,12-13H,1-5H3
• InChIKey: MHBUORZWUHUUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) [2-(4-methylphenyl)ethynyl]boronate
• IUPAC Traditional name: diisopropyl 2-(4-methylphenyl)ethynylboronate
• Synonyms: 2-(4-Methylphenyl)acetylene-1-boronic acid, diisopropyl ester

Database IDs

• MDL Number: MFCD08741441
• PubChem SID: 162074593
• PubChem CID: 17750526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4786
• LogD (pH = 7.4): 5.4786
• Log P: 5.4786
• Molar Refractivity: 67.1171 cm^3
• Polarizability: 29.114307 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false