YAC
Summary
| Name: | (4Z)-6-oxo-6-phenylhex-4-enoic acid |
| Formula: | C12 H12 O3 |
| Formal charge: | 0 |
| Formula weight: | 204.222 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4Z)-6-oxo-6-phenylhex-4-enoic acid |
| OpenEye OEToolkits | 1.9.2 | (Z)-6-oxidanylidene-6-phenyl-hex-4-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(\C=C/CCC(=O)O)c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C12H12O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-4,6-8H,5,9H2,(H,14,15)/b8-4- |
| InChIKey | InChI | 1.03 | NTFJREPOKYATTH-YWEYNIOJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC\C=C/C(=O)c1ccccc1 |
| SMILES | CACTVS | 3.385 | OC(=O)CCC=CC(=O)c1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C(=O)/C=C\CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C(=O)C=CCCC(=O)O |
