2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid

• ChemBase编号: 186481
• 分子式: C17H24O3
• 平均质量: 276.37066
• 单一同位素质量: 276.17254463
• SMILES: [C@@]1(CC(=O)O)(c2ccc(cc2)C)CC(OCC1)(CC)C
• Canonical SMILES: CCC1(C)OCC[C@@](C1)(CC(=O)O)c1ccc(cc1)C
• InChI: InChI=1S/C17H24O3/c1-4-16(3)12-17(9-10-20-16,11-15(18)19)14-7-5-13(2)6-8-14/h5-8H,4,9-12H2,1-3H3,(H,18,19)/t16?,17-/m0/s1
• InChIKey: JIZLCLRKAOQRQP-DJNXLDHESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid
• IUPAC传统名: [(4R)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetic acid

登记号

• PubChem SID: 164242391
• PubChem CID: 16396593

理论计算性质

• Acid pKa: 4.8179965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7897658
• LogD (pH = 7.4): 1.0165092
• Log P: 3.553208
• 摩尔折射率: 79.1618 cm^3
• 极化性: 30.977945 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds