DHC
Summary
| Name: | CAFFEIC ACID |
| Synonyms: | 3,4-DIHYDROXYCINNAMIC ACID |
| Formula: | C9 H8 O4 |
| Formal charge: | 0 |
| Formula weight: | 180.157 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid |
| OpenEye OEToolkits | 1.5.0 | (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)\C=C\c1cc(O)c(O)cc1 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)\C=C\c1ccc(O)c(O)c1 |
| SMILES | CACTVS | 3.341 | OC(=O)C=Cc1ccc(O)c(O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1\C=C\C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1C=CC(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ |
| InChIKey | InChI | 1.03 | QAIPRVGONGVQAS-DUXPYHPUSA-N |
