3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid

• ChemBase编号: 186437
• 分子式: C18H26O3
• 平均质量: 290.39724
• 单一同位素质量: 290.18819469
• SMILES: C(C1CC(OCC1)(CC)C)(CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: CCC1(C)OCCC(C1)C(c1ccc(cc1)C)CC(=O)O
• InChI: InChI=1S/C18H26O3/c1-4-18(3)12-15(9-10-21-18)16(11-17(19)20)14-7-5-13(2)6-8-14/h5-8,15-16H,4,9-12H2,1-3H3,(H,19,20)
• InChIKey: CCIIGJMLEDCZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid
• IUPAC传统名: 3-(2-ethyl-2-methyloxan-4-yl)-3-(4-methylphenyl)propanoic acid

登记号

• PubChem SID: 164242347
• PubChem CID: 2880282

理论计算性质

• Acid pKa: 4.8623476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2576323
• LogD (pH = 7.4): 1.4879823
• Log P: 3.9847488
• 摩尔折射率: 83.8363 cm^3
• 极化性: 32.820297 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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