C130H234O44 — CID 158097025
butan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;butyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;cyclopentyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;cyclopropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;ethyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;3-methylbutyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;methyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;2-methylpropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;octan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;propan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;propyl 2-methyl-2-(2-methylpropanoyloxy)propanoate (PubChem CID 158097025) has the molecular formula C130H234O44 and a molecular weight of 2501.26 g/mol. Its IUPAC name is butan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;butyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;cyclopentyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;cyclopropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;ethyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;3-methylbutyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;methyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;2-methylpropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;octan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;propan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;propyl 2-methyl-2-(2-methylpropanoyloxy)propanoate.
| Compound Name | butan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;butyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;cyclopentyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;cyclopropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;ethyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;3-methylbutyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;methyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;2-methylpropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;octan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;propan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;propyl 2-methyl-2-(2-methylpropanoyloxy)propanoate |
|---|---|
| PubChem CID | 158097025 |
| Molecular Formula | C130H234O44 |
| Molecular Weight | 2501.26 g/mol |
| Exact Mass | 2499.61 |
| IUPAC Name | butan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;butyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;cyclopentyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;cyclopropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;ethyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;3-methylbutyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;methyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;2-methylpropyl 2-methyl-2-(2-methylpropanoyloxy)propanoate;octan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;propan-2-yl 2-methyl-2-(2-methylpropanoyloxy)propanoate;propyl 2-methyl-2-(2-methylpropanoyloxy)propanoate |
| SMILES | CC(C)C(=O)OC(C)(C)C(=O)OC1CC1.CC(C)C(=O)OC(C)(C)C(=O)OC1CCCC1.CC(C)CCOC(=O)C(C)(C)OC(=O)C(C)C.CC(C)COC(=O)C(C)(C)OC(=O)C(C)C.CC(C)OC(=O)C(C)(C)OC(=O)C(C)C.CCC(C)OC(=O)C(C)(C)OC(=O)C(C)C.CCCCCCC(C)OC(=O)C(C)(C)OC(=O)C(C)C.CCCCOC(=O)C(C)(C)OC(=O)C(C)C.CCCOC(=O)C(C)(C)OC(=O)C(C)C.CCOC(=O)C(C)(C)OC(=O)C(C)C.COC(=O)C(C)(C)OC(=O)C(C)C |
| InChI | InChI=1S/C16H30O4.C13H22O4.C13H24O4.3C12H22O4.C11H18O4.2C11H20O4.C10H18O4.C9H16O4/c1-7-8-9-10-11-13(4)19-15(18)16(5,6)20-14(17)12(2)3;1-9(2)11(14)17-13(3,4)12(15)16-10-7-5-6-8-10;1-9(2)7-8-16-12(15)13(5,6)17-11(14)10(3)4;1-8(2)7-15-11(14)12(5,6)16-10(13)9(3)4;1-7-9(4)15-11(14)12(5,6)16-10(13)8(2)3;1-6-7-8-15-11(14)12(4,5)16-10(13)9(2)3;1-7(2)9(12)15-11(3,4)10(13)14-8-5-6-8;1-7(2)9(12)15-11(5,6)10(13)14-8(3)4;1-6-7-14-10(13)11(4,5)15-9(12)8(2)3;1-6-13-9(12)10(4,5)14-8(11)7(2)3;1-6(2)7(10)13-9(3,4)8(11)12-5/h12-13H,7-11H2,1-6H3;9-10H,5-8H2,1-4H3;9-10H,7-8H2,1-6H3;2*8-9H,7H2,1-6H3;9H,6-8H2,1-5H3;7-8H,5-6H2,1-4H3;7-8H,1-6H3;8H,6-7H2,1-5H3;7H,6H2,1-5H3;6H,1-5H3 |
| InChIKey | FOUHOZPHNGLMMY-UHFFFAOYSA-N |
| XLogP | 23.81 |
| TPSA | 578.60 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 174 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2501.26 |
| LogP ≤ 5 | 23.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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