(1S,2R,4E)-4-(4-methylpent-3-en-1-ylidene)cyclohexane-1,2-dicarboxylic acid

• ChemBase编号: 181428
• 分子式: C14H20O4
• 平均质量: 252.3062
• 单一同位素质量: 252.13615912
• SMILES: [C@@H]1([C@@H](C(=O)O)CC/C(=C\CC=C(C)C)/C1)C(=O)O
• Canonical SMILES: CC(=CC/C=C/1\CC[C@@H]([C@@H](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/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/b10-5+/t11-,12+/m0/s1
• InChIKey: HDZCYWICCGGCST-RGEGJOEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,4E)-4-(4-methylpent-3-en-1-ylidene)cyclohexane-1,2-dicarboxylic acid
• IUPAC传统名: (1S,2R,4E)-4-(4-methylpent-3-en-1-ylidene)cyclohexane-1,2-dicarboxylic acid

登记号

• PubChem SID: 164237338
• PubChem CID: 6569141

理论计算性质

• Acid pKa: 4.588497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5828564
• LogD (pH = 7.4): -1.5096512
• 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: 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