About [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane
[2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane (PubChem CID 162272492) has the molecular formula C41H68Fe2O3P2+2
and a molecular weight of 782.63 g/mol. Its IUPAC name is [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane.
Molecular Properties
| Compound Name | [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane |
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| PubChem CID | 162272492 |
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| Molecular Formula | C41H68Fe2O3P2+2 |
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| Molecular Weight | 782.63 g/mol |
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| Exact Mass | 782.33 |
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| IUPAC Name | [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane |
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| SMILES | C.C1CCCC1.C1CCCC1.CC(=O)OCC1CCCC1[P+](C)(C)c1ccccc1.C[P+](C)(c1ccccc1)C1CCCC1C=O.[Fe].[Fe] |
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| InChI | InChI=1S/C16H24O2P.C14H20OP.2C5H10.CH4.2Fe/c1-13(17)18-12-14-8-7-11-16(14)19(2,3)15-9-5-4-6-10-15;1-16(2,13-8-4-3-5-9-13)14-10-6-7-12(14)11-15;2*1-2-4-5-3-1;;;/h4-6,9-10,14,16H,7-8,11-12H2,1-3H3;3-5,8-9,11-12,14H,6-7,10H2,1-2H3;2*1-5H2;1H4;;/q2*+1;;;;; |
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| InChIKey | VHRVVILTMIPBHM-UHFFFAOYSA-N |
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| XLogP | 10.81 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 782.63 |
| LogP ≤ 5 | 10.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane?
The IUPAC name of [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane (CID 162272492) is [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane.
What is the SMILES notation for [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane?
The canonical SMILES for [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane is C.C1CCCC1.C1CCCC1.CC(=O)OCC1CCCC1[P+](C)(C)c1ccccc1.C[P+](C)(c1ccccc1)C1CCCC1C=O.[Fe].[Fe].
What is the InChIKey of [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane?
The InChIKey is VHRVVILTMIPBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2P.C14H20OP.2C5H10.CH4.2Fe/c1-13(17)18-12-14-8-7-11-16(14)19(2,3)15-9-5-4-6-10-15;1-16(2,13-8-4-3-5-9-13)14-10-6-7-12(14)11-15;2*1-2-4-5-3-1;;;/h4-6,9-10,14,16H,7-8,11-12H2,1-3H3;3-5,8-9,11-12,14H,6-7,10H2,1-2H3;2*1-5H2;1H4;;/q2*+1;;;;;.
What are the key properties of [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane?
[2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane has a molecular weight of 782.63 g/mol, XLogP of 10.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane is sourced from PubChem (CID 162272492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).