C198H394O40 — CID 157120686
2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl 8-(3-octyloxiran-2-yl)octanoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate (PubChem CID 157120686) has the molecular formula C198H394O40 and a molecular weight of 3415.29 g/mol. Its IUPAC name is 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl 8-(3-octyloxiran-2-yl)octanoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate.
| Compound Name | 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl 8-(3-octyloxiran-2-yl)octanoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate |
|---|---|
| PubChem CID | 157120686 |
| Molecular Formula | C198H394O40 |
| Molecular Weight | 3415.29 g/mol |
| Exact Mass | 3412.88 |
| IUPAC Name | 2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl 8-(3-octyloxiran-2-yl)octanoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate |
| SMILES | CCC(O)COC(=O)CCCCCCCC(O)C(O)CCCCCCCCO.CCC(O)COC(=O)CCCCCCCC(O)CCCCCCCCCO.CCC(O)COC(=O)CCCCCCCCC(O)CCCCCCCCO.CCC(O)COC(=O)CCCCCCCCCCCCCCCCCO.CCCCCCCCC(O)C(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCCC(O)CCCCCCCCC(=O)OCC(O)CC.CCCCCCCCC1OC1CCCCCCCC(=O)OCC(O)CC.CCCCCCCCCC(O)CCCCCCCC(=O)OCC(O)CC.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CC |
| InChI | InChI=1S/C22H44O6.3C22H44O5.C22H42O4.3C22H44O4.C22H44O3/c1-2-19(24)18-28-22(27)16-12-8-5-7-11-15-21(26)20(25)14-10-6-3-4-9-13-17-23;1-3-5-6-7-9-12-15-20(24)21(25)16-13-10-8-11-14-17-22(26)27-18-19(23)4-2;1-2-20(24)19-27-22(26)17-13-9-4-3-7-11-15-21(25)16-12-8-5-6-10-14-18-23;1-2-20(24)19-27-22(26)17-13-9-6-8-12-16-21(25)15-11-7-4-3-5-10-14-18-23;1-3-5-6-7-9-12-15-20-21(26-20)16-13-10-8-11-14-17-22(24)25-18-19(23)4-2;1-3-5-6-7-10-13-16-21(24)17-14-11-8-9-12-15-18-22(25)26-19-20(23)4-2;1-3-5-6-7-8-10-13-16-21(24)17-14-11-9-12-15-18-22(25)26-19-20(23)4-2;1-2-21(24)20-26-22(25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-20-21(23)4-2/h19-21,23-26H,2-18H2,1H3;19-21,23-25H,3-18H2,1-2H3;2*20-21,23-25H,2-19H2,1H3;19-21,23H,3-18H2,1-2H3;2*20-21,23-24H,3-19H2,1-2H3;21,23-24H,2-20H2,1H3;21,23H,3-20H2,1-2H3 |
| InChIKey | AHXYEQBLOFUBQW-UHFFFAOYSA-N |
| XLogP | 45.70 |
| TPSA | 674.06 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 174 |
| Heavy Atoms | 238 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3415.29 |
| LogP ≤ 5 | 45.70 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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