(4Z)-2-{[2-(dimethylamino)ethoxy]carbonyl}-4-(4-methylpent-3-en-1-ylidene)cyclohexane-1-carboxylic acid

• ChemBase编号: 183541
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: C1(C(C(=O)O)CC/C(=C/CC=C(C)C)/C1)C(=O)OCCN(C)C
• Canonical SMILES: CN(CCOC(=O)C1C/C(=C\CC=C(C)C)/CCC1C(=O)O)C
• InChI: InChI=1S/C18H29NO4/c1-13(2)6-5-7-14-8-9-15(17(20)21)16(12-14)18(22)23-11-10-19(3)4/h6-7,15-16H,5,8-12H2,1-4H3,(H,20,21)/b14-7-
• InChIKey: MLVLRGDKFVUVPM-AUWJEWJLSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-2-{[2-(dimethylamino)ethoxy]carbonyl}-4-(4-methylpent-3-en-1-ylidene)cyclohexane-1-carboxylic acid
• IUPAC传统名: (4Z)-2-{[2-(dimethylamino)ethoxy]carbonyl}-4-(4-methylpent-3-en-1-ylidene)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164239451
• PubChem CID: 6063281

理论计算性质

• Acid pKa: 4.1176796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08415569
• LogD (pH = 7.4): 0.06571165
• Log P: 0.09316285
• 摩尔折射率: 92.0752 cm^3
• 极化性: 35.476387 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Cis/Trans Diastereomer
• 分类: Derivatives & analogs of Natural Compounds