methyl (2E)-3-[4-(benzyloxy)-3-hydroxyphenyl]prop-2-enoate

• ChemBase编号: 161605
• 分子式: C17H16O4
• 平均质量: 284.30654
• 单一同位素质量: 284.10485899
• SMILES: c1(c(ccc(c1)/C=C/C(=O)OC)OCc1ccccc1)O
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C17H16O4/c1-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+
• InChIKey: IQARPTKBUIEURR-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E)-3-[4-(benzyloxy)-3-hydroxyphenyl]prop-2-enoate
• IUPAC传统名: methyl (2E)-3-[4-(benzyloxy)-3-hydroxyphenyl]prop-2-enoate
• 别名: 3-(4-Benzyloxy-4-hydroxyphenyl)-2-propenoic Acid Methyl Ester; 3-[3-Hydroxy-4-(phenylmethoxy)phenyl]-2-propenoic Acid Methyl Ester; 4-O-Benzyl-caffeic Acid Methyl Ester

登记号

• PubChem SID: 162255740
• PubChem CID: 71313841

理论计算性质

• Acid pKa: 9.789397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.778528
• LogD (pH = 7.4): 3.776794
• Log P: 3.7785501
• 摩尔折射率: 80.8857 cm^3
• 极化性: 30.999409 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - B279760

Caffeic Acid (C080000) derivative. Constituent of plants.