methyl 4-hydroxy-3,6-dimethyl-2-(prop-2-en-1-yloxy)benzoate

• ChemBase编号: 191745
• 分子式: C13H16O4
• 平均质量: 236.26374
• 单一同位素质量: 236.10485899
• SMILES: c1(c(c(c(cc1C)O)C)OCC=C)C(=O)OC
• Canonical SMILES: C=CCOc1c(C(=O)OC)c(C)cc(c1C)O
• InChI: InChI=1S/C13H16O4/c1-5-6-17-12-9(3)10(14)7-8(2)11(12)13(15)16-4/h5,7,14H,1,6H2,2-4H3
• InChIKey: IFKJTBJOBVVIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-hydroxy-3,6-dimethyl-2-(prop-2-en-1-yloxy)benzoate
• IUPAC传统名: methyl 4-hydroxy-3,6-dimethyl-2-(prop-2-en-1-yloxy)benzoate

登记号

• PubChem SID: 164247655
• PubChem CID: 2300474

理论计算性质

• Acid pKa: 9.066317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2734616
• LogD (pH = 7.4): 3.2643752
• Log P: 3.273579
• 摩尔折射率: 65.7725 cm^3
• 极化性: 24.855543 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds