2-methyl-2-[(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid

• ChemBase编号: 267386
• 分子式: C14H16O4
• 平均质量: 248.27444
• 单一同位素质量: 248.10485899
• SMILES: c12c(cc(OC(C(=O)O)(C)C)cc2)CCCC1=O
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)CCCC2=O)(C)C
• InChI: InChI=1S/C14H16O4/c1-14(2,13(16)17)18-10-6-7-11-9(8-10)4-3-5-12(11)15/h6-8H,3-5H2,1-2H3,(H,16,17)
• InChIKey: REFIHKNRUBIIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
• IUPAC传统名: 2-methyl-2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]propanoic acid
• 别名: 2-methyl-2-[(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid

登记号

• MDL号: MFCD16539862
• PubChem SID: 164323296
• PubChem CID: 47003007

理论计算性质

• Acid pKa: 3.481057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5930879
• LogD (pH = 7.4): -0.7779898
• Log P: 2.6029668
• 摩尔折射率: 66.0817 cm^3
• 极化性: 25.590605 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.251

产品相关信息

• 纯度: 95%