CALCIUM ETHYL ACETOACETATE
General Information
| Mainterm | CALCIUM ETHYL ACETOACETATE |
| CAS Reg.No.(or other ID) | 16715-59-6 |
| Regnum |
175.105 175.300 177.1200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 54692148 |
| IUPAC Name | calcium;(Z)-4-ethoxy-4-oxobut-2-en-2-olate |
| InChI | InChI=1S/2C6H10O3.Ca/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4-; |
| InChI Key | WKYLIJPMLYKABW-SJGYQHGCSA-L |
| Canonical SMILES | CCOC(=O)C=C(C)[O-].CCOC(=O)C=C(C)[O-].[Ca+2] |
| Molecular Formula | C12H18CaO6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 298.348 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 126.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 S g g A I C C A A A B A C I A C D S C A A A A A A A I A A A C A A A A E A A B A A A I Q A C E A A A A A A A I 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 = = |
| Topological Polar Surface Area | 98.7 |
| Monoisotopic Mass | 298.073 |
| Exact Mass | 298.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem