4-ethyl-7-hydroxy-3-methyl-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 279576
• 分子式: C12H14O2
• 平均质量: 190.23836
• 单一同位素质量: 190.09937969
• SMILES: C1(=O)c2c(C(C1)C)c(ccc2O)CC
• Canonical SMILES: CCc1ccc(c2c1C(C)CC2=O)O
• InChI: InChI=1S/C12H14O2/c1-3-8-4-5-9(13)12-10(14)6-7(2)11(8)12/h4-5,7,13H,3,6H2,1-2H3
• InChIKey: LRPHEGCBKXMDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-hydroxy-3-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 4-ethyl-7-hydroxy-3-methyl-2,3-dihydroinden-1-one
• 别名: 4-ethyl-7-hydroxy-3-methylindan-1-one

登记号

• MDL号: MFCD08444561
• PubChem SID: 164335486
• PubChem CID: 16228044

理论计算性质

• Acid pKa: 8.893222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4278255
• LogD (pH = 7.4): 3.4143662
• Log P: 3.4279997
• 摩尔折射率: 55.8974 cm^3
• 极化性: 21.222477 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.597

产品相关信息

• 纯度: 95%