About (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate
(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate (PubChem CID 158409674) has the molecular formula C22H39O12P
and a molecular weight of 526.52 g/mol. Its IUPAC name is (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate.
Molecular Properties
| Compound Name | (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate |
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| PubChem CID | 158409674 |
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| Molecular Formula | C22H39O12P |
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| Molecular Weight | 526.52 g/mol |
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| Exact Mass | 526.22 |
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| IUPAC Name | (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate |
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| SMILES | COCCOCCOP(=O)(OCCOCCOCCCC(=O)OC1C(=O)CCC1=O)OC(C)(C)C |
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| InChI | InChI=1S/C22H39O12P/c1-22(2,3)34-35(26,31-16-14-29-11-10-27-4)32-17-15-30-13-12-28-9-5-6-20(25)33-21-18(23)7-8-19(21)24/h21H,5-17H2,1-4H3 |
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| InChIKey | PNYIOIZVQUGKTK-UHFFFAOYSA-N |
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| XLogP | 2.26 |
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| TPSA | 142.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.52 |
| LogP ≤ 5 | 2.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate?
The IUPAC name of (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate (CID 158409674) is (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate.
What is the SMILES notation for (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate?
The canonical SMILES for (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate is COCCOCCOP(=O)(OCCOCCOCCCC(=O)OC1C(=O)CCC1=O)OC(C)(C)C.
What is the InChIKey of (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate?
The InChIKey is PNYIOIZVQUGKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39O12P/c1-22(2,3)34-35(26,31-16-14-29-11-10-27-4)32-17-15-30-13-12-28-9-5-6-20(25)33-21-18(23)7-8-19(21)24/h21H,5-17H2,1-4H3.
What are the key properties of (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate?
(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate has a molecular weight of 526.52 g/mol, XLogP of 2.26, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate is sourced from PubChem (CID 158409674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).