(3,3-dimethyl-6-oxocyclohex-1-en-1-yl)boronic acid

• ChemBase ID: 291125
• Molecular Formular: C8H13BO3
• Molecular Mass: 167.99802
• Monoisotopic Mass: 168.09577468
• SMILES: O=C1CCC(C)(C)C=C1B(O)O
• Canonical SMILES: OB(C1=CC(C)(C)CCC1=O)O
• InChI: InChI=1S/C8H13BO3/c1-8(2)4-3-7(10)6(5-8)9(11)12/h5,11-12H,3-4H2,1-2H3
• InChIKey: LMARAEULVSDJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3-dimethyl-6-oxocyclohex-1-en-1-yl)boronic acid
• IUPAC Traditional name: 3,3-dimethyl-6-oxocyclohex-1-en-1-ylboronic acid
• Synonyms: (3,3-Dimethyl-6-oxocyclohex-1-en-1-yl)boronic acid

Database IDs

• CAS Number: 221006-68-4
• MDL Number: MFCD18311846
• PubChem SID: 180676656
• PubChem CID: 10130146

CALCULATED PROPERTIES

• Acid pKa: 19.409464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3379
• LogD (pH = 7.4): 1.3379
• Log P: 1.3379
• Molar Refractivity: 42.8964 cm^3
• Polarizability: 17.798227 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%