3ML
Summary
| Name: | [(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid |
| Synonyms: | 3-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)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1OC(C(=C1)C)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CC(=O)O[C@H]1CC(O)=O |
| SMILES | CACTVS | 3.341 | CC1=CC(=O)O[CH]1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CC(=O)O[C@H]1CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CC(=O)OC1CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | GXEVIPDDAUJTCF-YFKPBYRVSA-N |
