IBP
Summary
| Name: | IBUPROFEN |
| Synonyms: | 2-(4-ISOBUTYLPHENYL)PROPIONIC ACID |
| Formula: | C13 H18 O2 |
| Formal charge: | 0 |
| Formula weight: | 206.281 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(c1ccc(cc1)CC(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O |
| SMILES | CACTVS | 3.341 | CC(C)Cc1ccc(cc1)[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)Cc1ccc(cc1)C(C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | HEFNNWSXXWATRW-JTQLQIEISA-N |
