78D
Summary
Name: | (6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid |
Formula: | C16 H26 N2 O4 |
Formal charge: | 0 |
Formula weight: | 310.389 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}undeca-6,8-dienoic acid |
OpenEye OEToolkits | 2.0.6 | (6~{E},8~{E})-11-[[(3~{S})-1,2-diazinan-3-yl]carbonyloxy]undeca-6,8-dienoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N1NCCCC1C(OCC[C@H]=[C@H][C@H]=[C@H]CCCCC(=O)O)=O |
InChI | InChI | 1.03 | InChI=1S/C16H26N2O4/c19-15(20)11-7-5-3-1-2-4-6-8-13-22-16(21)14-10-9-12-17-18-14/h1-2,4,6,14,17-18H,3,5,7-13H2,(H,19,20)/b2-1+,6-4+/t14-/m0/s1 |
InChIKey | InChI | 1.03 | HHGDWBRCYRMYJG-KHIPGEDFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]1CCCNN1 |
SMILES | CACTVS | 3.385 | OC(=O)CCCCC=CC=CCCOC(=O)[CH]1CCCNN1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1C[C@H](NNC1)C(=O)OCC/C=C/C=C/CCCCC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | C1CC(NNC1)C(=O)OCCC=CC=CCCCCC(=O)O |