2-methyl-2-phenyl-4-[(prop-2-yn-1-yloxy)methyl]-1,3-dioxolane

• ChemBase编号: 83356
• 分子式: C14H16O3
• 平均质量: 232.27504
• 单一同位素质量: 232.10994437
• SMILES: O1C(c2ccccc2)(OCC1COCC#C)C
• Canonical SMILES: C#CCOCC1COC(O1)(C)c1ccccc1
• InChI: InChI=1S/C14H16O3/c1-3-9-15-10-13-11-16-14(2,17-13)12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3
• InChIKey: ODLOKNAJMFKLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-phenyl-4-[(prop-2-yn-1-yloxy)methyl]-1,3-dioxolane
• IUPAC传统名: 2-methyl-2-phenyl-4-[(prop-2-yn-1-yloxy)methyl]-1,3-dioxolane
• 别名: 2-methyl-2-phenyl-4-[(prop-2-ynyloxy)methyl]-1,3-dioxolane

登记号

• MDL号: MFCD00099315
• PubChem SID: 162070474
• PubChem CID: 2780156

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4453375
• LogD (pH = 7.4): 2.4453375
• Log P: 2.4453375
• 摩尔折射率: 64.7529 cm^3
• 极化性: 25.300285 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true