S7B
Summary
| Name: | 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid |
| Formula: | C12 H12 O4 |
| Formal charge: | 0 |
| Formula weight: | 220.221 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(cyclopropylcarbonyl)oxy]-3-methylbenzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-cyclopropylcarbonyloxy-3-methyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Oc1c(cccc1C(=O)O)C)C2CC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cccc(C(O)=O)c1OC(=O)C2CC2 |
| SMILES | CACTVS | 3.341 | Cc1cccc(C(O)=O)c1OC(=O)C2CC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1OC(=O)C2CC2)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc(c1OC(=O)C2CC2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H12O4/c1-7-3-2-4-9(11(13)14)10(7)16-12(15)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,13,14) |
| InChIKey | InChI | 1.03 | RHIRFUJRCDAPMZ-UHFFFAOYSA-N |
