About dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate
dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate (PubChem CID 158794914) has the molecular formula C20H30BrFK2O7
and a molecular weight of 560.56 g/mol. Its IUPAC name is dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate.
Molecular Properties
| Compound Name | dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate |
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| PubChem CID | 158794914 |
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| Molecular Formula | C20H30BrFK2O7 |
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| Molecular Weight | 560.56 g/mol |
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| Exact Mass | 559.05 |
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| IUPAC Name | dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate |
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| SMILES | Cc1cccc(O)c1.Cc1cccc(OCCO)c1.O=CO[O-].OCCBr.[2H]CF.[H-].[K+].[K+] |
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| InChI | InChI=1S/C9H12O2.C7H8O.C2H5BrO.CH3F.CH2O3.2K.H/c1-8-3-2-4-9(7-8)11-6-5-10;1-6-3-2-4-7(8)5-6;3-1-2-4;1-2;2-1-4-3;;;/h2-4,7,10H,5-6H2,1H3;2-5,8H,1H3;4H,1-2H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;; |
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| InChIKey | JCJJTZSLAAJZMW-SPWDEMCOSA-M |
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| XLogP | -3.42 |
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| TPSA | 119.28 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.56 |
| LogP ≤ 5 | -3.42 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate?
The IUPAC name of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate (CID 158794914) is dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate.
What is the SMILES notation for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate?
The canonical SMILES for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate is Cc1cccc(O)c1.Cc1cccc(OCCO)c1.O=CO[O-].OCCBr.[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate?
The InChIKey is JCJJTZSLAAJZMW-SPWDEMCOSA-M. The full InChI is InChI=1S/C9H12O2.C7H8O.C2H5BrO.CH3F.CH2O3.2K.H/c1-8-3-2-4-9(7-8)11-6-5-10;1-6-3-2-4-7(8)5-6;3-1-2-4;1-2;2-1-4-3;;;/h2-4,7,10H,5-6H2,1H3;2-5,8H,1H3;4H,1-2H2;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;.
What are the key properties of dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate?
dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate has a molecular weight of 560.56 g/mol, XLogP of -3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-bromoethanol;deuterio(fluoro)methane;hydride;3-methylphenol;2-(3-methylphenoxy)ethanol;oxido formate is sourced from PubChem (CID 158794914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).