methyl 2-(4-formyl-2-methoxyphenoxy)acetate

• ChemBase编号: 119971
• 分子式: C11H12O5
• 平均质量: 224.20998
• 单一同位素质量: 224.06847348
• SMILES: c1(c(OCC(=O)OC)ccc(c1)C=O)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1OC)C=O
• InChI: InChI=1S/C11H12O5/c1-14-10-5-8(6-12)3-4-9(10)16-7-11(13)15-2/h3-6H,7H2,1-2H3
• InChIKey: XBLWXYZXSFHFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-formyl-2-methoxyphenoxy)acetate
• IUPAC传统名: methyl 2-(4-formyl-2-methoxyphenoxy)acetate
• 别名: methyl 2-(4-formyl-2-methoxyphenoxy)acetate; methyl (4-formyl-2-methoxyphenoxy)acetate

登记号

• CAS号: 79317-30-9
• MDL号: MFCD02611652
• PubChem SID: 162108235
• PubChem CID: 882523

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.994283
• LogD (pH = 7.4): 0.994283
• Log P: 0.994283
• 摩尔折射率: 56.4221 cm^3
• 极化性: 21.777287 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true