YJE
Summary
| Name: | 4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid |
| Formula: | C11 H12 O4 |
| Formal charge: | 0 |
| Formula weight: | 208.211 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(2S)-2-hydroxy-3-oxobutan-2-yl]benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[(2~{S})-2-oxidanyl-3-oxidanylidene-butan-2-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C)(C(C)=O)c1ccc(cc1)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C11H12O4/c1-7(12)11(2,15)9-5-3-8(4-6-9)10(13)14/h3-6,15H,1-2H3,(H,13,14)/t11-/m1/s1 |
| InChIKey | InChI | 1.06 | LAVMJCKGWZJDRH-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[C@@](C)(O)c1ccc(cc1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)[C](C)(O)c1ccc(cc1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)[C@](C)(c1ccc(cc1)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)C(C)(c1ccc(cc1)C(=O)O)O |
