C1U
Summary
| Name: | 2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid |
| Formula: | C18 H26 O6 |
| Formal charge: | 0 |
| Formula weight: | 338.395 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | RSYOKTAWJDYBRR-PMRAARRBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)CCC[C@@H](O)CCC/C=C/c1cc(O)cc(O)c1C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](CCC[C@H](CCC/C=C/c1cc(cc(c1C(=O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CCCC(CCCC=Cc1cc(cc(c1C(=O)O)O)O)O)O |
