CERIUM NEODECANOATE
General Information
| Mainterm | CERIUM NEODECANOATE |
| CAS Reg.No.(or other ID) | 35374-62-0 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 118231 |
| IUPAC Name | cerium(3+);2-methyl-2-propylhexanoate |
| InChI | InChI=1S/3C10H20O2.Ce/c3*1-4-6-8-10(3,7-5-2)9(11)12;/h3*4-8H2,1-3H3,(H,11,12);/q;;;+3/p-3 |
| InChI Key | YGTGPDBRUFALCC-UHFFFAOYSA-K |
| Canonical SMILES | CCCCC(C)(CCC)C(=O)[O-].CCCCC(C)(CCC)C(=O)[O-].CCCCC(C)(CCC)C(=O)[O-].[Ce+3] |
| Molecular Formula | C30H57CeO6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 653.896 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 15 |
| Complexity | 137.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O A A A A A A A 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 G g A A A A A A D g 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 I A P 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 | 653.321 |
| Exact Mass | 653.321 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 4 |
From Pubchem