PQ9
Summary
| Name: | 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-HEPTAMETHYLOCTACOSA-2,6,10,14,18,22,26-HEPTAENYL]-2,3-DIMETHYLBENZO-1,4-QUINONE |
| Formula: | C43 H64 O2 |
| Formal charge: | 0 |
| Formula weight: | 612.967 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-2,3-dimethylcyclohexa-2,5-diene-1,4-dione |
| OpenEye OEToolkits | 1.5.0 | 5-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-2,3-dimethyl-cyclohexa-2,5-diene-1,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(=CC(=O)C(=C1C)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C |
| InChI | InChI | 1.03 | InChI=1S/C43H64O2/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-41-31-42(44)39(9)40(10)43(41)45/h17,19,21,23,25,27,29,31H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+ |
| InChIKey | InChI | 1.03 | JXUCGUASMMLSBH-HOHOQCMASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=CC(=O)C(=C(C)C1=O)C |
| SMILES | CACTVS | 3.385 | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.5 | CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C |
