1,3-diethyl 2-ethyl-2-methylpropanedioate

• ChemBase编号: 106955
• 分子式: C10H18O4
• 平均质量: 202.24752
• 单一同位素质量: 202.12050906
• SMILES: CCOC(=O)C(C)(CC)C(=O)OCC
• Canonical SMILES: CCC(C(=O)OCC)(C(=O)OCC)C
• InChI: InChI=1S/C10H18O4/c1-5-10(4,8(11)13-6-2)9(12)14-7-3/h5-7H2,1-4H3
• InChIKey: ODRGILDUWDVBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-ethyl-2-methylpropanedioate
• IUPAC传统名: 1,3-diethyl 2-ethyl-2-methylpropanedioate
• 别名: DIETHYL ISOPROPYLMALONATE

登记号

• CAS号: 2049-70-9
• PubChem SID: 162090117
• PubChem CID: 16293

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.217856
• LogD (pH = 7.4): 2.217856
• Log P: 2.217856
• 摩尔折射率: 51.6997 cm^3
• 极化性: 20.722631 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05202013

MP Biomedicals Rare Chemical collection