1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene

• ChemBase编号: 125710
• 分子式: C40H56
• 平均质量: 536.87264
• 单一同位素质量: 536.43820179
• SMILES: CC1=CCCC(C)(C)C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C
• InChI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3
• InChIKey: ANVAOWXLWRTKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
• IUPAC传统名: 1,5,5-trimethyl-6-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
• 别名: Alpha-Carotene

登记号

• CAS号: 7488-99-5
• PubChem SID: 162220060
• PubChem CID: 6419725; 4369188
• CHEBI ID: 28425
• Chemspider ID: 3571861
• 美国药典/FDA物质标识码: 45XWE1Z69V
• 维基百科标题: Alpha-Carotene

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 11.167739
• LogD (pH = 7.4): 11.167739
• Log P: 11.167739
• 摩尔折射率: 191.8784 cm^3
• 极化性: 70.62342 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false