About ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate
ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate (PubChem CID 568724) has the molecular formula C42H72N2O8
and a molecular weight of 733.04 g/mol. Its IUPAC name is ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate.
Molecular Properties
| Compound Name | ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate |
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| PubChem CID | 568724 |
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| Molecular Formula | C42H72N2O8 |
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| Molecular Weight | 733.04 g/mol |
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| Exact Mass | 732.53 |
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| IUPAC Name | ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate |
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| SMILES | CCOC(=O)CCCCCCCCCCCN(C)C(=O)COCC(OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC)c1ccccc1 |
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| InChI | InChI=1S/C42H72N2O8/c1-5-50-41(47)30-24-17-13-9-7-11-15-19-26-32-43(3)39(45)35-49-34-38(37-28-22-21-23-29-37)52-36-40(46)44(4)33-27-20-16-12-8-10-14-18-25-31-42(48)51-6-2/h21-23,28-29,38H,5-20,24-27,30-36H2,1-4H3 |
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| InChIKey | MIHATDAJJQBALS-UHFFFAOYSA-N |
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| XLogP | 8.61 |
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| TPSA | 111.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 34 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 733.04 |
| LogP ≤ 5 | 8.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate?
The IUPAC name of ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate (CID 568724) is ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate.
What is the SMILES notation for ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate?
The canonical SMILES for ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate is CCOC(=O)CCCCCCCCCCCN(C)C(=O)COCC(OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate?
The InChIKey is MIHATDAJJQBALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O8/c1-5-50-41(47)30-24-17-13-9-7-11-15-19-26-32-43(3)39(45)35-49-34-38(37-28-22-21-23-29-37)52-36-40(46)44(4)33-27-20-16-12-8-10-14-18-25-31-42(48)51-6-2/h21-23,28-29,38H,5-20,24-27,30-36H2,1-4H3.
What are the key properties of ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate?
ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate has a molecular weight of 733.04 g/mol, XLogP of 8.61, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-[[2-[2-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]-2-phenylethoxy]acetyl]-methylamino]dodecanoate is sourced from PubChem (CID 568724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).