About [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate
[2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate (PubChem CID 141300571) has the molecular formula C46H46O16
and a molecular weight of 854.86 g/mol. Its IUPAC name is [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate.
Molecular Properties
| Compound Name | [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate |
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| PubChem CID | 141300571 |
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| Molecular Formula | C46H46O16 |
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| Molecular Weight | 854.86 g/mol |
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| Exact Mass | 854.28 |
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| IUPAC Name | [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate |
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| SMILES | CC(C)(C)OC(=O)Oc1ccccc1C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)c3ccccc3OC(=O)OC(C)(C)C)c2OC(C)(C)C=O)c1OC(C)(C)C=O |
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| InChI | InChI=1S/C46H46O16/c1-43(2,3)59-41(53)55-33-23-13-11-17-27(33)35(49)29-19-15-21-31(37(29)57-45(7,8)25-47)39(51)61-62-40(52)32-22-16-20-30(38(32)58-46(9,10)26-48)36(50)28-18-12-14-24-34(28)56-42(54)60-44(4,5)6/h11-26H,1-10H3 |
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| InChIKey | NDVQELAJDLOMBE-UHFFFAOYSA-N |
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| XLogP | 8.42 |
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| TPSA | 210.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 854.86 |
| LogP ≤ 5 | 8.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Analyze [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate?
The IUPAC name of [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate (CID 141300571) is [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate.
What is the SMILES notation for [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate?
The canonical SMILES for [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate is CC(C)(C)OC(=O)Oc1ccccc1C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)c3ccccc3OC(=O)OC(C)(C)C)c2OC(C)(C)C=O)c1OC(C)(C)C=O.
What is the InChIKey of [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate?
The InChIKey is NDVQELAJDLOMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46O16/c1-43(2,3)59-41(53)55-33-23-13-11-17-27(33)35(49)29-19-15-21-31(37(29)57-45(7,8)25-47)39(51)61-62-40(52)32-22-16-20-30(38(32)58-46(9,10)26-48)36(50)28-18-12-14-24-34(28)56-42(54)60-44(4,5)6/h11-26H,1-10H3.
What are the key properties of [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate?
[2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate has a molecular weight of 854.86 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzoyl] 2-(2-methyl-1-oxopropan-2-yl)oxy-3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]benzenecarboperoxoate is sourced from PubChem (CID 141300571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).