BQ9
Summary
| Name: | (2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate |
| Formula: | C29 H50 O5 |
| Formal charge: | 0 |
| Formula weight: | 478.704 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate |
| OpenEye OEToolkits | 2.0.6 | [(2~{R})-1-dodecanoyloxy-3-oxidanyl-propan-2-yl] (5~{E},8~{E},11~{E})-tetradeca-5,8,11-trienoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(CCC\C=C\CC=[C@H]C[C@H]=CCC)OC(CO)COC(CCCCCCCCCCC)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H50O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-15-12-10-8-6-4-2/h5,7,11,13,16,18,27,30H,3-4,6,8-10,12,14-15,17,19-26H2,1-2H3/b7-5+,13-11+,18-16+/t27-/m1/s1 |
| InChIKey | InChI | 1.03 | VISPTZOKUBCLGQ-AUBZEWDZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCC\C=C\C\C=C\C/C=C/CC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCC=CCC=CCC=CCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCC/C=C/C/C=C/C/C=C/CC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC |
