MFJ
Summary
| Name: | [(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid |
| Formula: | C23 H29 O4 P |
| Formal charge: | 0 |
| Formula weight: | 400.448 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(R)-{[(2E,4Z,8Z)-dodeca-2,4,8-trien-1-yl]oxy}(naphthalen-1-yl)methyl]phosphonic acid |
| OpenEye OEToolkits | 2.0.7 | [(~{R})-[(2~{E},4~{Z},8~{Z})-dodeca-2,4,8-trienoxy]-naphthalen-1-yl-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1ccc2c(cccc2c1)C(OCC=[C@H]/C=C\CC/C=C\CCC)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H29O4P/c1-2-3-4-5-6-7-8-9-10-13-19-27-23(28(24,25)26)22-18-14-16-20-15-11-12-17-21(20)22/h4-5,8-18,23H,2-3,6-7,19H2,1H3,(H2,24,25,26)/b5-4-,9-8-,13-10+/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | NQBCLJOVYMZXNE-MNTXUOLASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC\C=C/CC\C=C/C=C/CO[C@@H](c1cccc2ccccc12)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCC=CCCC=CC=CCO[CH](c1cccc2ccccc12)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC/C=C\CC/C=C\C=C\CO[C@@H](c1cccc2c1cccc2)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC=CCCC=CC=CCOC(c1cccc2c1cccc2)P(=O)(O)O |
