I2E
Summary
| Name: | 3-(1,3-benzodioxol-5-yl)propanoic acid |
| Formula: | C10 H10 O4 |
| Formal charge: | 0 |
| Formula weight: | 194.184 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(1,3-benzodioxol-5-yl)propanoic acid |
| OpenEye OEToolkits | 1.9.2 | 3-(1,3-benzodioxol-5-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCc1ccc2OCOc2c1 |
| InChI | InChI | 1.03 | InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12) |
| InChIKey | InChI | 1.03 | UIYJGLLTSVRSBM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCc1ccc2OCOc2c1 |
| SMILES | CACTVS | 3.385 | OC(=O)CCc1ccc2OCOc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1CCC(=O)O)OCO2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc1CCC(=O)O)OCO2 |
