4-(4-methylpent-3-en-1-yl)cyclohex-4-ene-1,2-dicarboxylic acid

• ChemBase编号: 180673
• 分子式: C14H20O4
• 平均质量: 252.3062
• 单一同位素质量: 252.13615912
• SMILES: C1(C(C(=O)O)CC=C(C1)CCC=C(C)C)C(=O)O
• Canonical SMILES: CC(=CCCC1=CCC(C(C1)C(=O)O)C(=O)O)C
• InChI: InChI=1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: IOFGDWLJZRGXRM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236583
• PubChem CID: 3768552

理论计算性质

• Acid pKa: 4.5845547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5791731
• LogD (pH = 7.4): -1.5133065
• Log P: 2.6540549
• 摩尔折射率: 69.287 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: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds