About 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate
2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate (PubChem CID 146334747) has the molecular formula C48H92O17
and a molecular weight of 941.25 g/mol. Its IUPAC name is 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate.
Molecular Properties
| Compound Name | 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate |
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| PubChem CID | 146334747 |
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| Molecular Formula | C48H92O17 |
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| Molecular Weight | 941.25 g/mol |
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| Exact Mass | 940.63 |
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| IUPAC Name | 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate |
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| SMILES | COC(C)COCC(COCC(C)OC(C)(C)C(=O)OCC(C)OC(C)C)(COCC(C)OC(C)(C)C(=O)OCC(C)OC(C)C)COCC(C)OC(C)(C)C(=O)OCC(C)OC(C)C |
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| InChI | InChI=1S/C48H92O17/c1-32(2)60-36(8)25-57-42(49)45(14,15)63-39(11)22-54-29-48(28-53-21-35(7)52-20,30-55-23-40(12)64-46(16,17)43(50)58-26-37(9)61-33(3)4)31-56-24-41(13)65-47(18,19)44(51)59-27-38(10)62-34(5)6/h32-41H,21-31H2,1-20H3 |
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| InChIKey | NYYWQAOQPRXCGS-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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| TPSA | 180.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 38 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 941.25 |
| LogP ≤ 5 | 6.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Analyze 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate?
The IUPAC name of 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate (CID 146334747) is 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate.
What is the SMILES notation for 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate?
The canonical SMILES for 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate is COC(C)COCC(COCC(C)OC(C)(C)C(=O)OCC(C)OC(C)C)(COCC(C)OC(C)(C)C(=O)OCC(C)OC(C)C)COCC(C)OC(C)(C)C(=O)OCC(C)OC(C)C.
What is the InChIKey of 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate?
The InChIKey is NYYWQAOQPRXCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92O17/c1-32(2)60-36(8)25-57-42(49)45(14,15)63-39(11)22-54-29-48(28-53-21-35(7)52-20,30-55-23-40(12)64-46(16,17)43(50)58-26-37(9)61-33(3)4)31-56-24-41(13)65-47(18,19)44(51)59-27-38(10)62-34(5)6/h32-41H,21-31H2,1-20H3.
What are the key properties of 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate?
2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate has a molecular weight of 941.25 g/mol, XLogP of 6.70, 38 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxypropyl 2-[1-[2-(2-methoxypropoxymethyl)-3-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxy]-2-[2-[2-methyl-1-oxo-1-(2-propan-2-yloxypropoxy)propan-2-yl]oxypropoxymethyl]propoxy]propan-2-yloxy]-2-methylpropanoate is sourced from PubChem (CID 146334747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).