3PK
Summary
| Name: | (2S)-1-(pentanoyloxy)propan-2-yl hexanoate |
| Formula: | C14 H26 O4 |
| Formal charge: | 0 |
| Formula weight: | 258.354 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-(pentanoyloxy)propan-2-yl hexanoate |
| OpenEye OEToolkits | 1.7.0 | [(2S)-1-pentanoyloxypropan-2-yl] hexanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)COC(=O)CCCC)CCCCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCC(=O)O[C@@H](C)COC(=O)CCCC |
| SMILES | CACTVS | 3.370 | CCCCCC(=O)O[CH](C)COC(=O)CCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCC(=O)O[C@@H](C)COC(=O)CCCC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCC(=O)OC(C)COC(=O)CCCC |
| InChI | InChI | 1.03 | InChI=1S/C14H26O4/c1-4-6-8-10-14(16)18-12(3)11-17-13(15)9-7-5-2/h12H,4-11H2,1-3H3/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | XIGVTLHUQMMWJT-LBPRGKRZSA-N |
