C232H462O18 — CID 160835487
6,6-dimethyl-1,1-dioctoxyheptane;2,2-dimethylheptane;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;(6Z,9Z)-18,18-dimethylnonadeca-6,9-diene;2,2-dimethylnonane;[9,9-dimethyl-2-(octanoyloxymethyl)decyl] octanoate;[5,5-dimethyl-2-(octanoyloxymethyl)hexyl] octanoate;[8,8-dimethyl-2-(octanoyloxymethyl)nonyl] octanoate;[7,7-dimethyl-2-(octanoyloxymethyl)octyl] octanoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethylundecane (PubChem CID 160835487) has the molecular formula C232H462O18 and a molecular weight of 3540.23 g/mol. Its IUPAC name is 6,6-dimethyl-1,1-dioctoxyheptane;2,2-dimethylheptane;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;(6Z,9Z)-18,18-dimethylnonadeca-6,9-diene;2,2-dimethylnonane;[9,9-dimethyl-2-(octanoyloxymethyl)decyl] octanoate;[5,5-dimethyl-2-(octanoyloxymethyl)hexyl] octanoate;[8,8-dimethyl-2-(octanoyloxymethyl)nonyl] octanoate;[7,7-dimethyl-2-(octanoyloxymethyl)octyl] octanoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethylundecane.
| Compound Name | 6,6-dimethyl-1,1-dioctoxyheptane;2,2-dimethylheptane;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;(6Z,9Z)-18,18-dimethylnonadeca-6,9-diene;2,2-dimethylnonane;[9,9-dimethyl-2-(octanoyloxymethyl)decyl] octanoate;[5,5-dimethyl-2-(octanoyloxymethyl)hexyl] octanoate;[8,8-dimethyl-2-(octanoyloxymethyl)nonyl] octanoate;[7,7-dimethyl-2-(octanoyloxymethyl)octyl] octanoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethylundecane |
|---|---|
| PubChem CID | 160835487 |
| Molecular Formula | C232H462O18 |
| Molecular Weight | 3540.23 g/mol |
| Exact Mass | 3537.52 |
| IUPAC Name | 6,6-dimethyl-1,1-dioctoxyheptane;2,2-dimethylheptane;(6Z,9Z)-19,19-dimethylicosa-6,9-diene;(6Z,9Z)-18,18-dimethylnonadeca-6,9-diene;2,2-dimethylnonane;[9,9-dimethyl-2-(octanoyloxymethyl)decyl] octanoate;[5,5-dimethyl-2-(octanoyloxymethyl)hexyl] octanoate;[8,8-dimethyl-2-(octanoyloxymethyl)nonyl] octanoate;[7,7-dimethyl-2-(octanoyloxymethyl)octyl] octanoate;9-(2,2-dimethylpropyl)heptadecane;2,2-dimethylundecane |
| SMILES | CCCCC/C=C\C/C=C\CCCCCCCC(C)(C)C.CCCCC/C=C\C/C=C\CCCCCCCCC(C)(C)C.CCCCCC(C)(C)C.CCCCCCCC(=O)OCC(CCC(C)(C)C)COC(=O)CCCCCCC.CCCCCCCC(=O)OCC(CCCCC(C)(C)C)COC(=O)CCCCCCC.CCCCCCCC(=O)OCC(CCCCCC(C)(C)C)COC(=O)CCCCCCC.CCCCCCCC(=O)OCC(CCCCCCC(C)(C)C)COC(=O)CCCCCCC.CCCCCCCC(C)(C)C.CCCCCCCCC(CCCCCCCC)CC(C)(C)C.CCCCCCCCCC(C)(C)C.CCCCCCCCOC(CCCCC(C)(C)C)OCCCCCCCC |
| InChI | InChI=1S/C29H56O4.C28H54O4.C27H52O4.C25H48O4.C25H52O2.C22H46.C22H42.C21H40.C13H28.C11H24.C9H20/c1-6-8-10-12-17-21-27(30)32-24-26(20-16-14-15-19-23-29(3,4)5)25-33-28(31)22-18-13-11-9-7-2;1-6-8-10-12-16-20-26(29)31-23-25(19-15-14-18-22-28(3,4)5)24-32-27(30)21-17-13-11-9-7-2;1-6-8-10-12-14-19-25(28)30-22-24(18-16-17-21-27(3,4)5)23-31-26(29)20-15-13-11-9-7-2;1-6-8-10-12-14-16-23(26)28-20-22(18-19-25(3,4)5)21-29-24(27)17-15-13-11-9-7-2;1-6-8-10-12-14-18-22-26-24(20-16-17-21-25(3,4)5)27-23-19-15-13-11-9-7-2;1-6-8-10-12-14-16-18-21(20-22(3,4)5)19-17-15-13-11-9-7-2;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)4;1-5-6-7-8-9-10-11-12-13(2,3)4;1-5-6-7-8-9-10-11(2,3)4;1-5-6-7-8-9(2,3)4/h26H,6-25H2,1-5H3;25H,6-24H2,1-5H3;24H,6-23H2,1-5H3;22H,6-21H2,1-5H3;24H,6-23H2,1-5H3;21H,6-20H2,1-5H3;9-10,12-13H,5-8,11,14-21H2,1-4H3;9-10,12-13H,5-8,11,14-20H2,1-4H3;5-12H2,1-4H3;5-10H2,1-4H3;5-8H2,1-4H3/b;;;;;;2*10-9-,13-12-;;; |
| InChIKey | SHIWUZQXXAPWMC-SFWSDYGXSA-N |
| XLogP | 78.93 |
| TPSA | 228.86 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 158 |
| Heavy Atoms | 250 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3540.23 |
| LogP ≤ 5 | 78.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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