About 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate
1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 160906262) has the molecular formula C46H78N4O14
and a molecular weight of 911.14 g/mol. Its IUPAC name is 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate |
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| PubChem CID | 160906262 |
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| Molecular Formula | C46H78N4O14 |
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| Molecular Weight | 911.14 g/mol |
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| Exact Mass | 910.55 |
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| IUPAC Name | 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate |
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| SMILES | C.C.C=C(C)C(=O)OCCOC(=O)OCCN1CCCC1=O.C=CN1CCCCCC1=O.CCC(C)(CC(C)N1CCCCCC1=O)C(=O)OCCOC(=O)OCCN1CCCC1=O |
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| InChI | InChI=1S/C23H38N2O7.C13H19NO6.C8H13NO.2CH4/c1-4-23(3,17-18(2)25-12-7-5-6-9-20(25)27)21(28)30-15-16-32-22(29)31-14-13-24-11-8-10-19(24)26;1-10(2)12(16)18-8-9-20-13(17)19-7-6-14-5-3-4-11(14)15;1-2-9-7-5-3-4-6-8(9)10;;/h18H,4-17H2,1-3H3;1,3-9H2,2H3;2H,1,3-7H2;2*1H4 |
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| InChIKey | SQEHIPQTRZZMLP-UHFFFAOYSA-N |
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| XLogP | 6.59 |
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| TPSA | 204.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 911.14 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate (CID 160906262) is 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate is C.C.C=C(C)C(=O)OCCOC(=O)OCCN1CCCC1=O.C=CN1CCCCCC1=O.CCC(C)(CC(C)N1CCCCCC1=O)C(=O)OCCOC(=O)OCCN1CCCC1=O.
What is the InChIKey of 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is SQEHIPQTRZZMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O7.C13H19NO6.C8H13NO.2CH4/c1-4-23(3,17-18(2)25-12-7-5-6-9-20(25)27)21(28)30-15-16-32-22(29)31-14-13-24-11-8-10-19(24)26;1-10(2)12(16)18-8-9-20-13(17)19-7-6-14-5-3-4-11(14)15;1-2-9-7-5-3-4-6-8(9)10;;/h18H,4-17H2,1-3H3;1,3-9H2,2H3;2H,1,3-7H2;2*1H4.
What are the key properties of 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate?
1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 911.14 g/mol, XLogP of 6.59, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylazepan-2-one;methane;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-ethyl-2-methyl-4-(2-oxoazepan-1-yl)pentanoate;2-[2-(2-oxopyrrolidin-1-yl)ethoxycarbonyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 160906262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).