4ML
Summary
| Name: | [(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid |
| Synonyms: | 4-methylmuconolactone |
| Formula: | C7 H8 O4 |
| Formal charge: | 0 |
| Formula weight: | 156.136 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[(2S)-2-methyl-5-oxo-furan-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1OC(C=C1)(CC(=O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@]1(CC(O)=O)OC(=O)C=C1 |
| SMILES | CACTVS | 3.341 | C[C]1(CC(O)=O)OC(=O)C=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@]1(C=CC(=O)O1)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C=CC(=O)O1)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/t7-/m1/s1 |
| InChIKey | InChI | 1.03 | FIKLRROSHXQNFN-SSDOTTSWSA-N |
