IRON STEARATE
General Information
| Mainterm | IRON STEARATE |
| CAS Reg.No.(or other ID) | 5136-76-5 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 68388 |
| IUPAC Name | iron(3+);octadecanoate |
| InChI | InChI=1S/3C18H36O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3 |
| InChI Key | XHQSLVIGPHXVAK-UHFFFAOYSA-K |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Fe+3] |
| Molecular Formula | C54H105FeO6 |
| Wikipedia | ferric stearate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 906.273 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 45 |
| Complexity | 196.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 O A A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C A C A g A A C C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A G I y K C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 120.0 |
| Monoisotopic Mass | 905.726 |
| Exact Mass | 905.726 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 61 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 4 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Long-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Long-chain fatty acid - Straight chain fatty acid - Carboxylic acid salt - Organic transition metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
From ClassyFire