methyl 2,4-dioxo-3-pentanoyl-6-phenylcyclohexane-1-carboxylate

• ChemBase编号: 201466
• 分子式: C19H22O5
• 平均质量: 330.37498
• 单一同位素质量: 330.1467238
• SMILES: C1(C(=O)C(C(=O)CC1c1ccccc1)C(=O)CCCC)C(=O)OC
• Canonical SMILES: CCCCC(=O)C1C(=O)CC(C(C1=O)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C19H22O5/c1-3-4-10-14(20)17-15(21)11-13(12-8-6-5-7-9-12)16(18(17)22)19(23)24-2/h5-9,13,16-17H,3-4,10-11H2,1-2H3
• InChIKey: XCLFWCXQIKELRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,4-dioxo-3-pentanoyl-6-phenylcyclohexane-1-carboxylate
• IUPAC传统名: methyl 2,4-dioxo-3-pentanoyl-6-phenylcyclohexane-1-carboxylate

登记号

• PubChem SID: 164257376
• PubChem CID: 2834758

理论计算性质

• Acid pKa: 3.6865344
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3707838
• LogD (pH = 7.4): 1.9207748
• Log P: 3.7762845
• 摩尔折射率: 88.3167 cm^3
• 极化性: 34.543537 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 7
• 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