disodium (2Z)-2-(2H3)methyl-3-octylbut-2-enedioate

• ChemBase编号: 174048
• 分子式: C13H20Na2O4
• 平均质量: 286.27504
• 单一同位素质量: 286.11569768
• SMILES: C(=C(\C)/C(=O)[O-])(\CCCCCCCC)/C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CCCCCCCC/C(=C(/C(=O)[O-])\C)/C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C13H22O4.2Na/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15;;/h3-9H2,1-2H3,(H,14,15)(H,16,17);;/q;2*+1/p-2/b11-10-
• InChIKey: FTZUBDZPGCUTQI-PQBRBDCOSA-L

名称和登记号

名称

• IUPAC标准名: disodium (2Z)-2-(^2H₃)methyl-3-octylbut-2-enedioate
• IUPAC传统名: disodium (2Z)-2-(^2H₃)methyl-3-octylbut-2-enedioate
• 别名: (2Z)-2-(Methyl-d3)-3-octyl-2-butenedioic Acid Disodium Salt; (Z)-2-Methyl-3-octylmaleic Acid-d3 Disodium Salt

登记号

• PubChem SID: 164229958
• PubChem CID: 71750492

理论计算性质

• Acid pKa: 2.9883614
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.309964
• LogD (pH = 7.4): -0.83993804
• Log P: 3.8621674
• 摩尔折射率: 87.2024 cm^3
• 极化性: 25.256077 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M324452

Labelled (Z)-2-Methyl-3-octylmaleic Acid (M324450); a derivative of Chaetomellic acids which are a class of alkyl dicarboxylic acids that were isolated from Chaetomella acutiseta. They are potent and highly specific farnesyl-pyrophosphate (FPP) mimic inhi