2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]acetic acid

• ChemBase编号: 208265
• 分子式: C12H22O3
• 平均质量: 214.30128
• 单一同位素质量: 214.15689456
• SMILES: C1(CC(=O)O)(CC(OCC1)(C)C)C(C)C
• Canonical SMILES: OC(=O)CC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C12H22O3/c1-9(2)12(7-10(13)14)5-6-15-11(3,4)8-12/h9H,5-8H2,1-4H3,(H,13,14)
• InChIKey: HHXDMHKUPHNFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]acetic acid
• IUPAC传统名: (4-isopropyl-2,2-dimethyloxan-4-yl)acetic acid

登记号

• PubChem SID: 164264175
• PubChem CID: 3574391

理论计算性质

• Acid pKa: 4.8985333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4170649
• LogD (pH = 7.4): -0.3488648
• Log P: 2.1150482
• 摩尔折射率: 58.6512 cm^3
• 极化性: 23.31536 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 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