About hexakis(ethane-1,1-diol);lanthanum;tetrahydrate
hexakis(ethane-1,1-diol);lanthanum;tetrahydrate (PubChem CID 5254960) has the molecular formula C12H44La4O16
and a molecular weight of 1000.09 g/mol. Its IUPAC name is hexakis(ethane-1,1-diol);lanthanum;tetrahydrate.
Molecular Properties
| Compound Name | hexakis(ethane-1,1-diol);lanthanum;tetrahydrate |
|---|
| PubChem CID | 5254960 |
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| Molecular Formula | C12H44La4O16 |
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| Molecular Weight | 1000.09 g/mol |
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| Exact Mass | 999.89 |
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| IUPAC Name | hexakis(ethane-1,1-diol);lanthanum;tetrahydrate |
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| SMILES | CC(O)O.CC(O)O.CC(O)O.CC(O)O.CC(O)O.CC(O)O.O.O.O.O.[La].[La].[La].[La] |
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| InChI | InChI=1S/6C2H6O2.4La.4H2O/c6*1-2(3)4;;;;;;;;/h6*2-4H,1H3;;;;;4*1H2 |
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| InChIKey | YXUYBLLREIZGLX-UHFFFAOYSA-N |
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| XLogP | -7.40 |
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| TPSA | 368.76 Ų |
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| H-Bond Donors | 12 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1000.09 |
| LogP ≤ 5 | -7.40 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of hexakis(ethane-1,1-diol);lanthanum;tetrahydrate?
The IUPAC name of hexakis(ethane-1,1-diol);lanthanum;tetrahydrate (CID 5254960) is hexakis(ethane-1,1-diol);lanthanum;tetrahydrate.
What is the SMILES notation for hexakis(ethane-1,1-diol);lanthanum;tetrahydrate?
The canonical SMILES for hexakis(ethane-1,1-diol);lanthanum;tetrahydrate is CC(O)O.CC(O)O.CC(O)O.CC(O)O.CC(O)O.CC(O)O.O.O.O.O.[La].[La].[La].[La].
What is the InChIKey of hexakis(ethane-1,1-diol);lanthanum;tetrahydrate?
The InChIKey is YXUYBLLREIZGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/6C2H6O2.4La.4H2O/c6*1-2(3)4;;;;;;;;/h6*2-4H,1H3;;;;;4*1H2.
What are the key properties of hexakis(ethane-1,1-diol);lanthanum;tetrahydrate?
hexakis(ethane-1,1-diol);lanthanum;tetrahydrate has a molecular weight of 1000.09 g/mol, XLogP of -7.40, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(ethane-1,1-diol);lanthanum;tetrahydrate is sourced from PubChem (CID 5254960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).