About sodium octadecanoate
sodium octadecanoate (PubChem CID 2724691) has the molecular formula C18H35NaO2
and a molecular weight of 306.47 g/mol. Its IUPAC name is sodium octadecanoate.
Molecular Properties
| Compound Name | sodium octadecanoate |
|---|
| PubChem CID | 2724691 |
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| Molecular Formula | C18H35NaO2 |
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| Molecular Weight | 306.47 g/mol |
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| Exact Mass | 306.25 |
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| IUPAC Name | sodium octadecanoate |
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| SMILES | CCCCCCCCCCCCCCCCCC(=O)[O-].[Na+] |
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| InChI | InChI=1S/C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1 |
|---|
| InChIKey | RYYKJJJTJZKILX-UHFFFAOYSA-M |
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| XLogP | 2.00 |
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| TPSA | 40.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 21 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 306.47 |
| LogP ≤ 5 | 2.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium octadecanoate?
The IUPAC name of sodium octadecanoate (CID 2724691) is sodium octadecanoate.
What is the SMILES notation for sodium octadecanoate?
The canonical SMILES for sodium octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium octadecanoate?
The InChIKey is RYYKJJJTJZKILX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium octadecanoate?
sodium octadecanoate has a molecular weight of 306.47 g/mol, XLogP of 2.00, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium octadecanoate is sourced from PubChem (CID 2724691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).