2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid

• ChemBase编号: 79365
• 分子式: C14H18O3
• 平均质量: 234.29092
• 单一同位素质量: 234.12559444
• SMILES: O(c1ccc(c2c1CCC2)C)C(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(c2c1CCC2)C)(C)C
• InChI: InChI=1S/C14H18O3/c1-9-7-8-12(11-6-4-5-10(9)11)17-14(2,3)13(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)
• InChIKey: WIBSAUIOPNFINN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid
• IUPAC传统名: 2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid
• 别名: 2-methyl-2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]propanoic acid

登记号

• CAS号: 175136-07-9
• MDL号: MFCD00173677
• PubChem SID: 162044128
• PubChem CID: 2775008

理论计算性质

• Acid pKa: 4.071068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3748133
• LogD (pH = 7.4): 0.6992947
• Log P: 3.816195
• 摩尔折射率: 65.7354 cm^3
• 极化性: 25.288128 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%