J57
Summary
| Name: | (~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid |
| Formula: | C18 H18 O3 |
| Formal charge: | 0 |
| Formula weight: | 282.334 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (~{E})-3-[4-oxidanyl-3-(3-propan-2-ylphenyl)phenyl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H18O3/c1-12(2)14-4-3-5-15(11-14)16-10-13(6-8-17(16)19)7-9-18(20)21/h3-12,19H,1-2H3,(H,20,21)/b9-7+ |
| InChIKey | InChI | 1.03 | CIHKFLQGYXDCJN-VQHVLOKHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cccc(c1)c2cc(\C=C\C(O)=O)ccc2O |
| SMILES | CACTVS | 3.385 | CC(C)c1cccc(c1)c2cc(C=CC(O)=O)ccc2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1cccc(c1)c2cc(ccc2O)C=CC(=O)O |
