About 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid
2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid (PubChem CID 170853393) has the molecular formula C25H50O15
and a molecular weight of 590.66 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid.
Molecular Properties
| Compound Name | 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid |
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| PubChem CID | 170853393 |
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| Molecular Formula | C25H50O15 |
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| Molecular Weight | 590.66 g/mol |
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| Exact Mass | 590.31 |
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| IUPAC Name | 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid |
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| SMILES | C=CC(=O)O.OCCOCC(COCCO)(COCCO)COCC(COCCO)(COCCO)COCCO |
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| InChI | InChI=1S/C22H46O13.C3H4O2/c23-1-7-29-13-21(14-30-8-2-24,15-31-9-3-25)19-35-20-22(16-32-10-4-26,17-33-11-5-27)18-34-12-6-28;1-2-3(4)5/h23-28H,1-20H2;2H,1H2,(H,4,5) |
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| InChIKey | YZUREWVZVTZNMA-UHFFFAOYSA-N |
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| XLogP | -2.71 |
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| TPSA | 223.29 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 29 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 590.66 |
| LogP ≤ 5 | -2.71 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid?
The IUPAC name of 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid (CID 170853393) is 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid.
What is the SMILES notation for 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid?
The canonical SMILES for 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid is C=CC(=O)O.OCCOCC(COCCO)(COCCO)COCC(COCCO)(COCCO)COCCO.
What is the InChIKey of 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid?
The InChIKey is YZUREWVZVTZNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O13.C3H4O2/c23-1-7-29-13-21(14-30-8-2-24,15-31-9-3-25)19-35-20-22(16-32-10-4-26,17-33-11-5-27)18-34-12-6-28;1-2-3(4)5/h23-28H,1-20H2;2H,1H2,(H,4,5).
What are the key properties of 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid?
2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid has a molecular weight of 590.66 g/mol, XLogP of -2.71, 29 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethoxy)-2-[[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]methyl]-2-(2-hydroxyethoxymethyl)propoxy]ethanol;prop-2-enoic acid is sourced from PubChem (CID 170853393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).