A1ESS
Summary
| Name: | 5,5-dimethyl-2-[(2-methylphenyl)methyl]hexa-2,3-dienoic acid |
| Formula: | C16 H20 O2 |
| Formal charge: | 0 |
| Formula weight: | 244.329 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5,5-dimethyl-2-[(2-methylphenyl)methyl]hexa-2,3-dienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H20O2/c1-12-7-5-6-8-13(12)11-14(15(17)18)9-10-16(2,3)4/h5-8,10H,11H2,1-4H3,(H,17,18)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | HFSPPWGSBQSDNV-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccccc1C[C](=[C@@]=[CH]C(C)(C)C)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1ccccc1C[C](=[C]=[CH]C(C)(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1CC(=C=CC(C)(C)C)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1CC(=C=CC(C)(C)C)C(=O)O |
