1-(2-hydroxy-5-methylphenyl)-3-[2-(propan-2-yloxy)phenyl]propane-1,3-dione

• ChemBase编号: 120254
• 分子式: C19H20O4
• 平均质量: 312.3597
• 单一同位素质量: 312.13615912
• SMILES: c1(C(=O)CC(=O)c2c(OC(C)C)cccc2)c(ccc(c1)C)O
• Canonical SMILES: CC(Oc1ccccc1C(=O)CC(=O)c1cc(C)ccc1O)C
• InChI: InChI=1S/C19H20O4/c1-12(2)23-19-7-5-4-6-14(19)17(21)11-18(22)15-10-13(3)8-9-16(15)20/h4-10,12,20H,11H2,1-3H3
• InChIKey: ZZIMWUHCLFWAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-5-methylphenyl)-3-[2-(propan-2-yloxy)phenyl]propane-1,3-dione
• IUPAC传统名: 1-(2-hydroxy-5-methylphenyl)-3-(2-isopropoxyphenyl)propane-1,3-dione
• 别名: 1-(2-hydroxy-5-methylphenyl)-3-(2-isopropoxyphenyl)propane-1,3-dione

登记号

• PubChem SID: 162214607
• PubChem CID: 50889212

理论计算性质

• Acid pKa: 9.240913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6528497
• LogD (pH = 7.4): 4.6467147
• Log P: 4.652929
• 摩尔折射率: 89.2747 cm^3
• 极化性: 34.120735 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers
• 分类: Derivatives & analogs of Natural Compounds