5-methoxy-5-oxo(1,5-13C2)pentanoic acid

• ChemBase编号: 174442
• 分子式: C6H10O4
• 平均质量: 148.12650968
• 单一同位素质量: 148.06461848
• SMILES: C(CC[13C](=O)OC)[13C](=O)O
• Canonical SMILES: CO[13C](=O)CCC[13C](=O)O
• InChI: InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)/i5+1,6+1
• InChIKey: IBMRTYCHDPMBFN-MPOCSFTDSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-5-oxo(1,5-^1^3C₂)pentanoic acid
• IUPAC传统名: 5-methoxy-5-oxo(1,5-^1^3C₂)pentanoic acid
• 别名: Pentanedioic Acid-13C2 1-Methyl Ester; Glutaric Acid-13C2 Monomethyl Ester; 4-(Methoxycarbonyl)butyric Acid-13C2; 4-Carboxybutanoic Acid-13C2 Methyl Ester; 5-Methoxy-5-oxopentanoic Acid-13C2; Methyl Glutarate-13C2; NSC 93807-13C2; Monomethyl Glutarate-1,5-13C2

登记号

• PubChem SID: 164230352
• PubChem CID: 45039958

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.218306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1093961
• LogD (pH = 7.4): -2.8289375
• Log P: 0.19197975
• 摩尔折射率: 32.9071 cm^3
• 极化性: 13.200509 Å^3
• 极化表面积: 63.6 Å^2

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Colorless Oil