1,3-dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate

• ChemBase编号: 119111
• 分子式: C15H24O5
• 平均质量: 284.34806
• 单一同位素质量: 284.16237387
• SMILES: C([C@@H]1[C@H](C(=O)CC1)CCCCC)(C(=O)OC)C(=O)OC
• Canonical SMILES: CCCCC[C@H]1C(=O)CC[C@@H]1C(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C15H24O5/c1-4-5-6-7-10-11(8-9-12(10)16)13(14(17)19-2)15(18)20-3/h10-11,13H,4-9H2,1-3H3/t10-,11+/m1/s1
• InChIKey: ROZSFNKSMIZYLM-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate
• IUPAC传统名: 1,3-dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate
• 别名: dimethyl 2-((1S,2R)-3-oxo-2-pentylcyclopentyl)malonate

登记号

• PubChem SID: 162107313
• PubChem CID: 7060951

理论计算性质

• Acid pKa: 16.04626
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2693663
• LogD (pH = 7.4): 3.2693663
• Log P: 2.8026996
• 摩尔折射率: 73.2698 cm^3
• 极化性: 29.281761 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true