[(6-pentylundecan-6-yl)oxy]boronic acid

• ChemBase ID: 112219
• Molecular Formular: C16H35BO3
• Molecular Mass: 286.2583
• Monoisotopic Mass: 286.26792538
• SMILES: CCCCCC(CCCCC)(CCCCC)OB(O)O
• Canonical SMILES: CCCCCC(OB(O)O)(CCCCC)CCCCC
• InChI: InChI=1S/C16H35BO3/c1-4-7-10-13-16(20-17(18)19,14-11-8-5-2)15-12-9-6-3/h18-19H,4-15H2,1-3H3
• InChIKey: KCYLPHQSJCNOSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-pentylundecan-6-yl)oxy]boronic acid
• IUPAC Traditional name: (6-pentylundecan-6-yl)oxyboronic acid
• Synonyms: (TRI) AMYL METHYL BORATE

Database IDs

• PubChem SID: 162106631
• PubChem CID: 25147470

CALCULATED PROPERTIES

• Acid pKa: 8.761591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.0253634
• LogD (pH = 7.4): 6.0072136
• Log P: 6.0256
• Molar Refractivity: 80.9627 cm^3
• Polarizability: 34.120556 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222963

MP Biomedicals Rare Chemical collection