3-ethyl-7,7-dimethyl-2-propyl-5,6,7,8-tetrahydro-4H-chromene-4,5-dione

• ChemBase编号: 181184
• 分子式: C16H22O3
• 平均质量: 262.34408
• 单一同位素质量: 262.15689456
• SMILES: c12c(=O)c(c(oc1CC(CC2=O)(C)C)CCC)CC
• Canonical SMILES: CCCc1oc2CC(C)(C)CC(=O)c2c(=O)c1CC
• InChI: InChI=1S/C16H22O3/c1-5-7-12-10(6-2)15(18)14-11(17)8-16(3,4)9-13(14)19-12/h5-9H2,1-4H3
• InChIKey: CBKHXRZAUJRXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-7,7-dimethyl-2-propyl-5,6,7,8-tetrahydro-4H-chromene-4,5-dione
• IUPAC传统名: 3-ethyl-7,7-dimethyl-2-propyl-6,8-dihydrochromene-4,5-dione

登记号

• PubChem SID: 164237094
• PubChem CID: 759610

理论计算性质

• Acid pKa: 19.570166
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6212337
• LogD (pH = 7.4): 3.6212337
• Log P: 3.6212337
• 摩尔折射率: 77.0536 cm^3
• 极化性: 29.094395 Å^3
• 极化表面积: 43.37 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

• 分类: Rare Derivatives of Natural Compounds