OLEIC ACID, SULFATED, POTASSIUM SALT
General Information
| Mainterm | OLEIC ACID, SULFATED, POTASSIUM SALT |
| CAS Reg.No.(or other ID) | 68422-22-0 |
| Regnum |
176.170 176.200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23668650 |
| IUPAC Name | potassium;1-carboxyheptadecan-8-yl sulfate |
| InChI | InChI=1S/C18H36O6S.K/c1-2-3-4-5-6-8-11-14-17(24-25(21,22)23)15-12-9-7-10-13-16-18(19)20;/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23);/q;+1/p-1 |
| InChI Key | UHJGFDBVGZHJQE-UHFFFAOYSA-M |
| Canonical SMILES | CCCCCCCCCC(CCCCCCCC(=O)O)OS(=O)(=O)[O-].[K+] |
| Molecular Formula | C18H35KO6S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 418.63 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 18 |
| Complexity | 422.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O A B A Q 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 A A A G g A A C A A A C B S g g A I C C A A A A g A I A A C Q C D 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 Q 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 | 112.0 |
| Monoisotopic Mass | 418.179 |
| Exact Mass | 418.179 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
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 | Aliphatic acyclic compounds |
| Substituents | Long-chain fatty acid - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - Organic sulfuric acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic alkali metal salt - Organic salt - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organic potassium salt - Hydrocarbon derivative - Organic oxide - Organic cation - 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