GJK
Summary
| Name: | (~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one |
| Formula: | C11 H12 O3 |
| Formal charge: | 0 |
| Formula weight: | 192.211 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+ |
| InChIKey | InChI | 1.03 | AFWKBSMFXWNGRE-ONEGZZNKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(/C=C/C(C)=O)ccc1O |
| SMILES | CACTVS | 3.385 | COc1cc(C=CC(C)=O)ccc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)/C=C/c1ccc(c(c1)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)C=Cc1ccc(c(c1)OC)O |
