2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione

• ChemBase编号: 129016
• 分子式: C53H80O2
• 平均质量: 749.2011
• 单一同位素质量: 748.6158318
• SMILES: CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C
• Canonical SMILES: C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C(=C(C1=O)C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C
• InChI: InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+
• InChIKey: FKUYMLZIRPABFK-IQSNHBBHSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione
• IUPAC传统名: plastoquinone-9
• 别名: Plastoquinone

登记号

• CAS号: 4299-57-4
• PubChem SID: 162223318
• PubChem CID: 6433402; 5375177
• 维基百科标题: Plastoquinone

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 16.703625
• LogD (pH = 7.4): 16.703625
• Log P: 16.703625
• 摩尔折射率: 253.7225 cm^3
• 极化性: 95.3664 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false