methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate

• ChemBase编号: 288015
• 分子式: C14H23BO4
• 平均质量: 266.14102
• 单一同位素质量: 266.16893962
• SMILES: CC1(C)C(C)(C)OB(C2=CCC(C(=O)OC)CC2)O1
• Canonical SMILES: COC(=O)C1CCC(=CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H23BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h8,10H,6-7,9H2,1-5H3
• InChIKey: SXBXVZNWDYRGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
• IUPAC传统名: methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
• 别名: Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enecarboxylate

登记号

• CAS号: 151075-20-6
• MDL号: MFCD11520532
• PubChem SID: 180673546
• PubChem CID: 66980107

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5823
• LogD (pH = 7.4): 2.5823
• Log P: 2.5823
• 摩尔折射率: 69.2981 cm^3
• 极化性: 28.954264 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%