5,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-dicarboxylic acid

• ChemBase编号: 181590
• 分子式: C14H20O4
• 平均质量: 252.3062
• 单一同位素质量: 252.13615912
• SMILES: C12=C(CC(C(C1)C(=O)O)C(=O)O)CCCC2(C)C
• Canonical SMILES: OC(=O)C1CC2=C(CC1C(=O)O)CCCC2(C)C
• InChI: InChI=1S/C14H20O4/c1-14(2)5-3-4-8-6-9(12(15)16)10(13(17)18)7-11(8)14/h9-10H,3-7H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: BXGNOZXGIOGFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-dicarboxylic acid
• IUPAC传统名: 5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-2,3-dicarboxylic acid

登记号

• PubChem SID: 164237500
• PubChem CID: 2843614

理论计算性质

• Acid pKa: 4.16165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81537455
• LogD (pH = 7.4): -2.0571973
• Log P: 2.2501795
• 摩尔折射率: 66.1899 cm^3
• 极化性: 25.880968 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 2
• 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