ZIRCONIUM LINOLEATE
General Information
| Mainterm | ZIRCONIUM LINOLEATE |
| CAS Reg.No.(or other ID) | 42040-80-2 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 122706867 |
| IUPAC Name | (9Z,12Z)-octadeca-9,12-dienoate;zirconium(4+) |
| InChI | InChI=1S/4C18H32O2.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h4*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;;;+4/p-4/b4*7-6-,10-9-; |
| InChI Key | FHKLMBANUTXHKQ-LPPMGWMRSA-J |
| Canonical SMILES | CCCCCC=CCC=CCCCCCCCC(=O)[O-].CCCCCC=CCC=CCCCCCCCC(=O)[O-].CCCCCC=CCC=CCCCCCCCC(=O)[O-].CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Zr+4] |
| Molecular Formula | C72H124O8Zr |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1209.0 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 52 |
| Complexity | 261.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 P A A A A A A A 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 G g A A A A A A C A C A g A A C C A A A A A C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A A A A A E g A A I A A O 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 | 161.0 |
| Monoisotopic Mass | 1206.834 |
| Exact Mass | 1206.834 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 81 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 8 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 5 |
From Pubchem