| CAS Number | 5717-16-8 |
| Catalog Number | AG00IA72(AGN-PC-0SN4Z7) |
| Chemical Name | 2-Methyl-4-oxo-4-(4'-methoxyphenyl)butyric acid |
| IUPAC Name | 4-(4-methoxyphenyl)-2-methyl-4-oxobutanoic acid |
| InChI | InChI=1S/C12H14O4/c1-8(12(14)15)7-11(13)9-3-5-10(16-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,14,15) |
| InChI Key | NYKZHPAJYHMOLD-UHFFFAOYSA-N |
| MDL Number | MFCD01221307 |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.2372 |
| SMILES | COC1=CC=C(C(CC(C(O)=O)C)=O)C=C1 |
| Synonyms | 5717-16-8,
2-Methyl-4-oxo-4-(4'-methoxyphenyl)butyric acid,
4-(4-methoxyphenyl)-2-methyl-4-oxobutanoic acid,
SCHEMBL1376745,
DTXSID90501016,
NYKZHPAJYHMOLD-UHFFFAOYSA-N,
MFCD01221307,
AKOS010910128,
MCULE-7927140839,
NE32491,
VZ24948,
DB-021352,
FT-0635818,
Benzenebutanoic acid,4-methoxy-a-methyl-g-oxo-,
D-5015,
A831335,
2-Methyl-4-oxo-4-(4'-methoxyphenyl) butyric acid,
Z1650168352,
4-(4-methoxyphenyl)-2-methyl-4-oxidanylidene-butanoic acid,
4-(4-Methoxyphenyl)-2-methyl-4-oxobutyric acid,
|
| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.24g/mol |
| Monoisotopic Mass | 222.089g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number