| CAS Number | 57961-50-9 |
| Catalog Number | AG019XEZ(AGN-PC-0SOTE8) |
| Chemical Name | Ethyl 4-(2,5-dimethylphenyl)-2,4-dioxobutanoate |
| IUPAC Name | ethyl 4-(2,5-dimethylphenyl)-2,4-dioxobutanoate |
| InChI | InChI=1S/C14H16O4/c1-4-18-14(17)13(16)8-12(15)11-7-9(2)5-6-10(11)3/h5-7H,4,8H2,1-3H3 |
| InChI Key | FRMKYUXSGRBHMC-UHFFFAOYSA-N |
| MDL Number | MFCD11523440 |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.2744 |
| SMILES | O=C(OCC)C(CC(C1=CC(C)=CC=C1C)=O)=O |
| Synonyms | ethyl 4-(2,5-dimethylphenyl)-2,4-dioxobutanoate,
57961-50-9,
AC1Q31XH,
CTK6F3412,
AKOS000210693,
ZINC100595705,
MCULE-1860663054,
NE22831,
EN300-54823,
Z234894073,
|
| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.278g/mol |
| Monoisotopic Mass | 248.105g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 60.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number