VBL
Summary
| Name: | (2~{S},3~{R})-2-pentyloctane-1,3-diol |
| Formula: | C13 H28 O2 |
| Formal charge: | 0 |
| Formula weight: | 216.36 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R})-2-pentyloctane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H28O2/c1-3-5-7-9-12(11-14)13(15)10-8-6-4-2/h12-15H,3-11H2,1-2H3/t12-,13+/m0/s1 |
| InChIKey | InChI | 1.06 | BPTAAAKIMVUYQK-QWHCGFSZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCC[C@@H](O)[C@H](CO)CCCCC |
| SMILES | CACTVS | 3.385 | CCCCC[CH](O)[CH](CO)CCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCC[C@@H](CO)[C@@H](CCCCC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCC(CO)C(CCCCC)O |
