V77
Summary
| Name: | {[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid |
| Formula: | C16 H23 Cl O3 |
| Formal charge: | 0 |
| Formula weight: | 298.805 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(1~{S})-1-(4-chlorophenyl)octoxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl |
| InChI | InChI | 1.03 | InChI=1S/C16H23ClO3/c1-2-3-4-5-6-7-15(20-12-16(18)19)13-8-10-14(17)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,18,19)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | AYARWYQDJCOTIK-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC[C@H](OCC(O)=O)c1ccc(Cl)cc1 |
| SMILES | CACTVS | 3.385 | CCCCCCC[CH](OCC(O)=O)c1ccc(Cl)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCC[C@@H](c1ccc(cc1)Cl)OCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCC(c1ccc(cc1)Cl)OCC(=O)O |
