About 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide
2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide (PubChem CID 126550832) has the molecular formula C20H37NO5
and a molecular weight of 371.52 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide.
Molecular Properties
| Compound Name | 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide |
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| PubChem CID | 126550832 |
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| Molecular Formula | C20H37NO5 |
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| Molecular Weight | 371.52 g/mol |
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| Exact Mass | 371.27 |
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| IUPAC Name | 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide |
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| SMILES | CC(C)/C=[N+](\[O-])C(C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C20H37NO5/c1-15(2)14-21(24)20(9,12-10-16(22)25-18(3,4)5)13-11-17(23)26-19(6,7)8/h14-15H,10-13H2,1-9H3/b21-14- |
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| InChIKey | GPSJHRPXBGONKA-STZFKDTASA-N |
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| XLogP | 4.23 |
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| TPSA | 78.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 371.52 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide?
The IUPAC name of 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide (CID 126550832) is 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide.
What is the SMILES notation for 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide?
The canonical SMILES for 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide is CC(C)/C=[N+](\[O-])C(C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.
What is the InChIKey of 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide?
The InChIKey is GPSJHRPXBGONKA-STZFKDTASA-N. The full InChI is InChI=1S/C20H37NO5/c1-15(2)14-21(24)20(9,12-10-16(22)25-18(3,4)5)13-11-17(23)26-19(6,7)8/h14-15H,10-13H2,1-9H3/b21-14-.
What are the key properties of 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide?
2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide has a molecular weight of 371.52 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-1,7-bis[(2-methylpropan-2-yl)oxy]-1,7-dioxoheptan-4-yl]propan-1-imine oxide is sourced from PubChem (CID 126550832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).