About butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid
butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid (PubChem CID 166853139) has the molecular formula C22H48O11P2
and a molecular weight of 550.56 g/mol. Its IUPAC name is butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid.
Molecular Properties
| Compound Name | butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid |
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| PubChem CID | 166853139 |
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| Molecular Formula | C22H48O11P2 |
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| Molecular Weight | 550.56 g/mol |
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| Exact Mass | 550.27 |
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| IUPAC Name | butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid |
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| SMILES | CCCC(CC)P(=O)(OC)OCCOCCOCCOCCOCC(O)COP(=O)(O)C(C)CC |
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| InChI | InChI=1S/C22H48O11P2/c1-6-9-22(8-3)35(26,27-5)32-17-16-30-13-12-28-10-11-29-14-15-31-18-21(23)19-33-34(24,25)20(4)7-2/h20-23H,6-19H2,1-5H3,(H,24,25) |
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| InChIKey | CGQDJPHXVFFDME-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 139.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 25 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 550.56 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid?
The IUPAC name of butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid (CID 166853139) is butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid.
What is the SMILES notation for butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid?
The canonical SMILES for butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid is CCCC(CC)P(=O)(OC)OCCOCCOCCOCCOCC(O)COP(=O)(O)C(C)CC.
What is the InChIKey of butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid?
The InChIKey is CGQDJPHXVFFDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48O11P2/c1-6-9-22(8-3)35(26,27-5)32-17-16-30-13-12-28-10-11-29-14-15-31-18-21(23)19-33-34(24,25)20(4)7-2/h20-23H,6-19H2,1-5H3,(H,24,25).
What are the key properties of butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid?
butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid has a molecular weight of 550.56 g/mol, XLogP of 3.85, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[3-[2-[2-[2-[2-[hexan-3-yl(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropoxy]phosphinic acid is sourced from PubChem (CID 166853139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).