2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase编号: 197554
• 分子式: C11H16O2
• 平均质量: 180.24354
• 单一同位素质量: 180.11502975
• SMILES: C12(C(C(=C)C(C1)CC2)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C1)C(=C)C2(C)C
• InChI: InChI=1S/C11H16O2/c1-7-8-4-5-11(6-8,9(12)13)10(7,2)3/h8H,1,4-6H2,2-3H3,(H,12,13)
• InChIKey: ZZGALJOLYVMECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane-1-carboxylic acid

登记号

• PubChem SID: 164253464
• PubChem CID: 3637451

理论计算性质

• Acid pKa: 4.7383366
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5210713
• LogD (pH = 7.4): -0.25605616
• Log P: 2.3513348
• 摩尔折射率: 49.8421 cm^3
• 极化性: 19.801823 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 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