JNS
Summary
| Name: | 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid |
| Formula: | C16 H12 O4 |
| Formal charge: | 0 |
| Formula weight: | 268.264 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1c(ccc2OCOc12)/C=C\c3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C16H12O4/c17-16(18)14-12(7-6-11-4-2-1-3-5-11)8-9-13-15(14)20-10-19-13/h1-9H,10H2,(H,17,18)/b7-6- |
| InChIKey | InChI | 1.03 | CGGVOIQTCFYBHG-SREVYHEPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1c2OCOc2ccc1\C=C/c3ccccc3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1c2OCOc2ccc1C=Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)/C=C\c2ccc3c(c2C(=O)O)OCO3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C=Cc2ccc3c(c2C(=O)O)OCO3 |
