3,4-dimethyl-6-(2-methylprop-1-en-1-yl)cyclohex-4-ene-1,2-dicarboxylic acid

• ChemBase编号: 181159
• 分子式: C14H20O4
• 平均质量: 252.3062
• 单一同位素质量: 252.13615912
• SMILES: C1(C(C(C=C(C1C)C)C=C(C)C)C(=O)O)C(=O)O
• Canonical SMILES: CC(=CC1C=C(C)C(C(C1C(=O)O)C(=O)O)C)C
• InChI: InChI=1S/C14H20O4/c1-7(2)5-10-6-8(3)9(4)11(13(15)16)12(10)14(17)18/h5-6,9-12H,1-4H3,(H,15,16)(H,17,18)
• InChIKey: YBNXSKCLVOXLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-6-(2-methylprop-1-en-1-yl)cyclohex-4-ene-1,2-dicarboxylic acid
• IUPAC传统名: 3,4-dimethyl-6-(2-methylprop-1-en-1-yl)cyclohex-4-ene-1,2-dicarboxylic acid

登记号

• PubChem SID: 164237069
• PubChem CID: 267974

理论计算性质

• Acid pKa: 4.9343357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5760102
• LogD (pH = 7.4): -1.4922317
• Log P: 2.3389559
• 摩尔折射率: 69.1822 cm^3
• 极化性: 26.350725 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds