3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

• ChemBase编号: 119078
• 分子式: C13H14O3
• 平均质量: 218.24846
• 单一同位素质量: 218.09429431
• SMILES: C1=C(CC(CC1=O)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C1CC(=CC(=O)C1)O
• InChI: InChI=1S/C13H14O3/c1-16-13-4-2-9(3-5-13)10-6-11(14)8-12(15)7-10/h2-5,8,10,14H,6-7H2,1H3
• InChIKey: VMWQNDYIARTQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
• IUPAC传统名: 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
• 别名: 5-hydroxy-4'-methoxy-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one

登记号

• PubChem SID: 162107385
• PubChem CID: 3764687

理论计算性质

• Acid pKa: 8.615218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9220823
• LogD (pH = 7.4): 1.8967391
• Log P: 1.9224153
• 摩尔折射率: 62.4938 cm^3
• 极化性: 23.613981 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true