CALCIUM CAPRATE
General Information
| Mainterm | CALCIUM CAPRATE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 13747-30-3 |
| Regnum |
175.300 172.863 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61674 |
| IUPAC Name | calcium;decanoate |
| InChI | InChI=1S/2C10H20O2.Ca/c2*1-2-3-4-5-6-7-8-9-10(11)12;/h2*2-9H2,1H3,(H,11,12);/q;;+2/p-2 |
| InChI Key | FKYAWWVVKRUUFY-UHFFFAOYSA-L |
| Canonical SMILES | CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].[Ca+2] |
| Molecular Formula | C20H38CaO4 |
| Wikipedia | calcium decanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 382.598 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 14 |
| Complexity | 105.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O 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 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 | 80.3 |
| Monoisotopic Mass | 382.24 |
| Exact Mass | 382.24 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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 | 3 |
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 | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Medium-chain fatty acid - Straight chain fatty acid - Carboxylic acid salt - Organic calcium 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire