2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoic acid

• ChemBase编号: 312370
• 分子式: C14H18O3
• 平均质量: 234.29092
• 单一同位素质量: 234.12559444
• SMILES: C(=O)(C(Oc1cc2c(cc1)CCCC2)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C14H18O3/c1-2-13(14(15)16)17-12-8-7-10-5-3-4-6-11(10)9-12/h7-9,13H,2-6H2,1H3,(H,15,16)
• InChIKey: YMERGXVWLWRYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoic acid
• IUPAC传统名: 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoic acid
• 别名: 2-(5,6,7,8-tetrahydro-2-naphthalenyloxy)butanoic acid

登记号

• CAS号: 869947-98-8
• MDL号: MFCD08691908

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3978672
• LogD (pH = 7.4): 0.72157824
• Log P: 3.8370986
• 摩尔折射率: 65.1059 cm^3
• 极化性: 25.363647 Å^3
• 极化表面积: 46.53 Å^2