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

• ChemBase编号: 112219
• 分子式: C16H35BO3
• 平均质量: 286.2583
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(6-pentylundecan-6-yl)oxy]boronic acid
• IUPAC传统名: (6-pentylundecan-6-yl)oxyboronic acid
• 别名: (TRI) AMYL METHYL BORATE

登记号

• PubChem SID: 162106631
• PubChem CID: 25147470

理论计算性质

• Acid pKa: 8.761591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.0253634
• LogD (pH = 7.4): 6.0072136
• Log P: 6.0256
• 摩尔折射率: 80.9627 cm^3
• 极化性: 34.120556 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05222963

MP Biomedicals Rare Chemical collection