About disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide
disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide (PubChem CID 164710602) has the molecular formula C42H81Na2O10-
and a molecular weight of 792.08 g/mol. Its IUPAC name is disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide.
Molecular Properties
| Compound Name | disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide |
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| PubChem CID | 164710602 |
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| Molecular Formula | C42H81Na2O10- |
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| Molecular Weight | 792.08 g/mol |
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| Exact Mass | 791.56 |
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| IUPAC Name | disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide |
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| SMILES | CCCCCCCCC(O)C(CCCCCCC[C-]=O)OCCOCCOCCOC(CCCCCCCC(=O)[O-])C(O)CCCCCCCC.[Na+].[Na+].[OH-] |
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| InChI | InChI=1S/C42H81O9.2Na.H2O/c1-3-5-7-9-14-20-26-38(44)40(28-22-16-11-12-19-25-31-43)50-36-34-48-32-33-49-35-37-51-41(29-23-17-13-18-24-30-42(46)47)39(45)27-21-15-10-8-6-4-2;;;/h38-41,44-45H,3-30,32-37H2,1-2H3,(H,46,47);;;1H2/q-1;2*+1;/p-2 |
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| InChIKey | SSPXGPSHQIUYJC-UHFFFAOYSA-L |
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| XLogP | 2.17 |
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| TPSA | 164.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 43 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 792.08 |
| LogP ≤ 5 | 2.17 |
| 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': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide?
The IUPAC name of disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide (CID 164710602) is disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide.
What is the SMILES notation for disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide?
The canonical SMILES for disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide is CCCCCCCCC(O)C(CCCCCCC[C-]=O)OCCOCCOCCOC(CCCCCCCC(=O)[O-])C(O)CCCCCCCC.[Na+].[Na+].[OH-].
What is the InChIKey of disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide?
The InChIKey is SSPXGPSHQIUYJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H81O9.2Na.H2O/c1-3-5-7-9-14-20-26-38(44)40(28-22-16-11-12-19-25-31-43)50-36-34-48-32-33-49-35-37-51-41(29-23-17-13-18-24-30-42(46)47)39(45)27-21-15-10-8-6-4-2;;;/h38-41,44-45H,3-30,32-37H2,1-2H3,(H,46,47);;;1H2/q-1;2*+1;/p-2.
What are the key properties of disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide?
disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide has a molecular weight of 792.08 g/mol, XLogP of 2.17, 43 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;10-hydroxy-9-[2-[2-[2-(10-hydroxy-1-oxooctadecan-9-yl)oxyethoxy]ethoxy]ethoxy]octadecanoate;hydroxide is sourced from PubChem (CID 164710602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).