4,4-dimethyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one

• ChemBase ID: 87574
• Molecular Formular: C14H23BO3
• Molecular Mass: 250.14162
• Monoisotopic Mass: 250.174025
• SMILES: O1C(C)(C(C)(C)OB1C1=CC(C)(C)CCC1=O)C
• Canonical SMILES: O=C1CCC(C=C1B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C14H23BO3/c1-12(2)8-7-11(16)10(9-12)15-17-13(3,4)14(5,6)18-15/h9H,7-8H2,1-6H3
• InChIKey: MMYLPQABFZSMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
• IUPAC Traditional name: 4,4-dimethyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
• Synonyms: 4,4-Dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one; 2-(3,3-Dimethyl-6-oxocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3,3-Dimethyl-6-oxocyclohex-1-ene-1-boronic acid, pinacol ester

Database IDs

• CAS Number: 219489-09-5
• MDL Number: MFCD09027074
• PubChem SID: 162074614
• PubChem CID: 10220580

CALCULATED PROPERTIES

• Acid pKa: 19.612848
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5985
• LogD (pH = 7.4): 3.5985
• Log P: 3.5985
• Molar Refractivity: 68.006 cm^3
• Polarizability: 28.2565 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant