3-ethoxy-5-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase编号: 311532
• 分子式: C15H16O3
• 平均质量: 244.28574
• 单一同位素质量: 244.10994437
• SMILES: c1(c(cc(cc1CC=C)C=O)OCC)OCC#C
• Canonical SMILES: C#CCOc1c(CC=C)cc(cc1OCC)C=O
• InChI: InChI=1S/C15H16O3/c1-4-7-13-9-12(11-16)10-14(17-6-3)15(13)18-8-5-2/h2,4,9-11H,1,6-8H2,3H3
• InChIKey: ZCKGXMJPBNJXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-5-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC传统名: 3-ethoxy-5-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde
• 别名: 3-allyl-5-ethoxy-4-(2-propyn-1-yloxy)benzaldehyde

登记号

• CAS号: 426221-47-8
• MDL号: MFCD02611773

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0538673
• LogD (pH = 7.4): 3.0538673
• Log P: 3.0538673
• 摩尔折射率: 72.1845 cm^3
• 极化性: 26.963032 Å^3
• 极化表面积: 35.53 Å^2