C179H234O57 — CID 160980171
bis[4-(2-hydroperoxypropan-2-yl)phenyl] butanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] 3,3-dimethylpentanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] pentanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] 4,4,6-trimethylnonanedioate;ethyl 4-(2-hydroperoxypropan-2-yl)benzoate;[4-(2-hydroperoxypropan-2-yl)phenyl]methyl 3-[3-[[4-(2-hydroperoxypropan-2-yl)phenyl]methoxy]-3-oxopropoxy]propanoate;methyl 4-(2-hydroperoxypropan-2-yl)benzoate (PubChem CID 160980171) has the molecular formula C179H234O57 and a molecular weight of 3297.78 g/mol. Its IUPAC name is bis[4-(2-hydroperoxypropan-2-yl)phenyl] butanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] 3,3-dimethylpentanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] pentanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] 4,4,6-trimethylnonanedioate;ethyl 4-(2-hydroperoxypropan-2-yl)benzoate;[4-(2-hydroperoxypropan-2-yl)phenyl]methyl 3-[3-[[4-(2-hydroperoxypropan-2-yl)phenyl]methoxy]-3-oxopropoxy]propanoate;methyl 4-(2-hydroperoxypropan-2-yl)benzoate.
| Compound Name | bis[4-(2-hydroperoxypropan-2-yl)phenyl] butanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] 3,3-dimethylpentanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] pentanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] 4,4,6-trimethylnonanedioate;ethyl 4-(2-hydroperoxypropan-2-yl)benzoate;[4-(2-hydroperoxypropan-2-yl)phenyl]methyl 3-[3-[[4-(2-hydroperoxypropan-2-yl)phenyl]methoxy]-3-oxopropoxy]propanoate;methyl 4-(2-hydroperoxypropan-2-yl)benzoate |
|---|---|
| PubChem CID | 160980171 |
| Molecular Formula | C179H234O57 |
| Molecular Weight | 3297.78 g/mol |
| Exact Mass | 3295.54 |
| IUPAC Name | bis[4-(2-hydroperoxypropan-2-yl)phenyl] butanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] 3,3-dimethylpentanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] pentanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] 4,4,6-trimethylnonanedioate;ethyl 4-(2-hydroperoxypropan-2-yl)benzoate;[4-(2-hydroperoxypropan-2-yl)phenyl]methyl 3-[3-[[4-(2-hydroperoxypropan-2-yl)phenyl]methoxy]-3-oxopropoxy]propanoate;methyl 4-(2-hydroperoxypropan-2-yl)benzoate |
| SMILES | CC(C)(CC(=O)OCc1ccc(C(C)(C)OO)cc1)CC(=O)OCc1ccc(C(C)(C)OO)cc1.CC(C)(OO)c1ccc(COC(=O)CCC(=O)OCc2ccc(C(C)(C)OO)cc2)cc1.CC(C)(OO)c1ccc(COC(=O)CCCC(=O)OCc2ccc(C(C)(C)OO)cc2)cc1.CC(C)(OO)c1ccc(COC(=O)CCOCCC(=O)OCc2ccc(C(C)(C)OO)cc2)cc1.CC(C)(OO)c1ccc(OC(=O)CCC(=O)Oc2ccc(C(C)(C)OO)cc2)cc1.CC(CCC(=O)OCc1ccc(C(C)(C)OO)cc1)CC(C)(C)CCC(=O)OCc1ccc(C(C)(C)OO)cc1.CCOC(=O)c1ccc(C(C)(C)OO)cc1.COC(=O)c1ccc(C(C)(C)OO)cc1 |
| InChI | InChI=1S/C32H46O8.C27H36O8.C26H34O9.C25H32O8.C24H30O8.C22H26O8.C12H16O4.C11H14O4/c1-23(8-17-28(33)37-21-24-9-13-26(14-10-24)31(4,5)39-35)20-30(2,3)19-18-29(34)38-22-25-11-15-27(16-12-25)32(6,7)40-36;1-25(2,15-23(28)32-17-19-7-11-21(12-8-19)26(3,4)34-30)16-24(29)33-18-20-9-13-22(14-10-20)27(5,6)35-31;1-25(2,34-29)21-9-5-19(6-10-21)17-32-23(27)13-15-31-16-14-24(28)33-18-20-7-11-22(12-8-20)26(3,4)35-30;1-24(2,32-28)20-12-8-18(9-13-20)16-30-22(26)6-5-7-23(27)31-17-19-10-14-21(15-11-19)25(3,4)33-29;1-23(2,31-27)19-9-5-17(6-10-19)15-29-21(25)13-14-22(26)30-16-18-7-11-20(12-8-18)24(3,4)32-28;1-21(2,29-25)15-5-9-17(10-6-15)27-19(23)13-14-20(24)28-18-11-7-16(8-12-18)22(3,4)30-26;1-4-15-11(13)9-5-7-10(8-6-9)12(2,3)16-14;1-11(2,15-13)9-6-4-8(5-7-9)10(12)14-3/h9-16,23,35-36H,8,17-22H2,1-7H3;7-14,30-31H,15-18H2,1-6H3;5-12,29-30H,13-18H2,1-4H3;8-15,28-29H,5-7,16-17H2,1-4H3;5-12,27-28H,13-16H2,1-4H3;5-12,25-26H,13-14H2,1-4H3;5-8,14H,4H2,1-3H3;4-7,13H,1-3H3 |
| InChIKey | SZKGXRKDAQCEGE-UHFFFAOYSA-N |
| XLogP | 36.99 |
| TPSA | 789.87 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 57 |
| Rotatable Bonds | 81 |
| Heavy Atoms | 236 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3297.78 |
| LogP ≤ 5 | 36.99 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 57 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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