種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)C |
SMILES_CANONICAL | CACTVS | 3.341 | COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CCC=C(C)C |
SMILES | CACTVS | 3.341 | COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CCC=C(C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C |
InChI | InChI | 1.03 | InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+ |
InChIKey | InChI | 1.03 | SQQWBSBBCSFQGC-JLHYYAGUSA-N |