| CAS Number | 64622-17-9 |
| Catalog Number | AG00EEZ4(AGN-PC-0TDAUN) |
| Chemical Name | Ibuprofen Isopropyl Ester |
| IUPAC Name | propan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate |
| InChI | InChI=1S/C16H24O2/c1-11(2)10-14-6-8-15(9-7-14)13(5)16(17)18-12(3)4/h6-9,11-13H,10H2,1-5H3 |
| InChI Key | RVZWLHIFEPTVBC-UHFFFAOYSA-N |
| MDL Number | MFCD00869910 |
| Molecular Formula | C16H24O2 |
| Molecular Weight | 248.3606 |
| SMILES | CC(C)Cc1ccc(cc1)C(C)C(=O)OC(C)C |
| Synonyms | Isopropyl 2-(4-Isobutylphenyl)propanoate,
Ibuprofen isopropyl,
64622-17-9,
Propan-2-yl 2-[4-(2-methylpropyl)phenyl]propanoate,
SCHEMBL3478867,
CHEMBL2235846,
Ibuprofen Isopropyl Ester,
CID11139492,
Isopropyl-[2-(4-isobutylphenyl)propionate],
|
| Complexity | 250 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.178g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.366g/mol |
| Monoisotopic Mass | 248.178g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number