| CAS Number | 1384429-23-5 |
| Catalog Number | AG019YEF(AGN-PC-0WOCFX) |
| Chemical Name | methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate |
| IUPAC Name | methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate |
| InChI | InChI=1S/C11H17NO3/c1-11(2,3)9(13)8(6-5-7-12)10(14)15-4/h8H,5-6H2,1-4H3 |
| InChI Key | OBAIUDWEBDTTHB-UHFFFAOYSA-N |
| MDL Number | MFCD22196392 |
| Molecular Formula | C11H17NO3 |
| Molecular Weight | 211.2576 |
| SMILES | COC(C(C(C(C)(C)C)=O)CCC#N)=O |
| Synonyms | methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate,
1384429-23-5,
AKOS026730093,
MCULE-6963056973,
NE16813,
EN300-101208,
Z1374788772,
|
| Complexity | 293 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.261g/mol |
| Monoisotopic Mass | 211.121g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 67.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number