3JN
Summary
| Name: | 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid |
| Synonyms: | 3-carboxy-propenyl-phthalic acid |
| Formula: | C12 H10 O6 |
| Formal charge: | 0 |
| Formula weight: | 250.204 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 3-[(E)-4-oxidanyl-4-oxidanylidene-but-1-enyl]phthalic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C/C=C/c1cccc(C(=O)O)c1C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H10O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1-5H,6H2,(H,13,14)(H,15,16)(H,17,18)/b4-2+ |
| InChIKey | InChI | 1.03 | IVICCMHKRTYMTD-DUXPYHPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C\C=C\c1cccc(C(O)=O)c1C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC=Cc1cccc(C(O)=O)c1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)C(=O)O)C(=O)O)/C=C/CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)C(=O)O)C(=O)O)C=CCC(=O)O |
