KKJ
Summary
| Name: | (2S,3R)-2-hexyl-3-hydroxynonanoic acid |
| Formula: | C15 H30 O3 |
| Formal charge: | 0 |
| Formula weight: | 258.397 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R)-2-hexyl-3-hydroxynonanoic acid |
| OpenEye OEToolkits | 1.7.2 | (2S,3R)-2-hexyl-3-oxidanyl-nonanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCCCCC)C(O)CCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C15H30O3/c1-3-5-7-9-11-13(15(17)18)14(16)12-10-8-6-4-2/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t13-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | PYEZBVJKCMJWAK-UONOGXRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCC[C@@H](O)[C@H](CCCCCC)C(O)=O |
| SMILES | CACTVS | 3.370 | CCCCCC[CH](O)[CH](CCCCCC)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCCC[C@@H]([C@@H](CCCCCC)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCCCC(C(CCCCCC)O)C(=O)O |
