| CAS Number | 31526-44-0 |
| Catalog Number | AG01A6SM(AGN-PC-0R6WWP) |
| Chemical Name | 5-(4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid |
| IUPAC Name | 5-(4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid |
| InChI | InChI=1S/C14H18O4/c1-14(2,9-13(16)17)8-12(15)10-4-6-11(18-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,16,17) |
| InChI Key | ZLNJJIBOWYMMOG-UHFFFAOYSA-N |
| MDL Number | MFCD17145537 |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.2903 |
| SMILES | COC1=CC=C(C(CC(CC(O)=O)(C)C)=O)C=C1 |
| Synonyms | 5-(4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid,
31526-44-0,
ZINC61824701,
AKOS012229180,
MCULE-8925585758,
NE25401,
Z1683077495,
5-(4-methoxyphenyl)-3,3-dimethyl-5-oxo-1-pentanoic acid,
|
| Complexity | 301 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 250.294g/mol |
| Monoisotopic Mass | 250.121g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number