methyl (12R)-12-(acetyloxy)octadec-9-enoate

• ChemBase编号: 109757
• 分子式: C21H38O4
• 平均质量: 354.52402
• 单一同位素质量: 354.2770097
• SMILES: CCCCCC[C@H](C/C=C/CCCCCCCC(=O)OC)OC(=O)C
• Canonical SMILES: CCCCCC[C@@H](OC(=O)C)C/C=C/CCCCCCCC(=O)OC
• InChI: InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/t20-/m1/s1
• InChIKey: CMOYPQWMTBSLJK-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (12R)-12-(acetyloxy)octadec-9-enoate
• IUPAC传统名: methyl (12R)-12-(acetyloxy)octadec-9-enoate
• 别名: METHYL ACETYLRICINOLEATE

登记号

• CAS号: 140-03-4
• PubChem SID: 162095353
• PubChem CID: 27396493

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.9840994
• LogD (pH = 7.4): 5.9840994
• Log P: 5.9840994
• 摩尔折射率: 102.9923 cm^3
• 极化性: 40.693462 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05212466

MP Biomedicals Rare Chemical collection