About 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate
1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate (PubChem CID 69308122) has the molecular formula C21H31NO9
and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate.
Molecular Properties
| Compound Name | 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate |
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| PubChem CID | 69308122 |
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| Molecular Formula | C21H31NO9 |
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| Molecular Weight | 441.48 g/mol |
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| Exact Mass | 441.20 |
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| IUPAC Name | 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate |
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| SMILES | CCOC(=O)CCCCC(C(=O)COC)(C(=O)OC(C)(C)C)C(=O)c1cc(OC)no1 |
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| InChI | InChI=1S/C21H31NO9/c1-7-29-17(24)10-8-9-11-21(15(23)13-27-5,19(26)30-20(2,3)4)18(25)14-12-16(28-6)22-31-14/h12H,7-11,13H2,1-6H3 |
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| InChIKey | DFKHIBARAIOVEO-UHFFFAOYSA-N |
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| XLogP | 2.53 |
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| TPSA | 131.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 31 |
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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 | 441.48 |
| LogP ≤ 5 | 2.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate?
The IUPAC name of 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate (CID 69308122) is 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate.
What is the SMILES notation for 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate?
The canonical SMILES for 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate is CCOC(=O)CCCCC(C(=O)COC)(C(=O)OC(C)(C)C)C(=O)c1cc(OC)no1.
What is the InChIKey of 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate?
The InChIKey is DFKHIBARAIOVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO9/c1-7-29-17(24)10-8-9-11-21(15(23)13-27-5,19(26)30-20(2,3)4)18(25)14-12-16(28-6)22-31-14/h12H,7-11,13H2,1-6H3.
What are the key properties of 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate?
1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate has a molecular weight of 441.48 g/mol, XLogP of 2.53, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-ethyl 2-(2-methoxyacetyl)-2-(3-methoxy-1,2-oxazole-5-carbonyl)heptanedioate is sourced from PubChem (CID 69308122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).