EMJ
Summary
Name: | 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione |
Formula: | C17 H26 O4 |
Formal charge: | 0 |
Formula weight: | 294.386 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione |
OpenEye OEToolkits | 1.7.6 | 2,5-bis(oxidanyl)-3-undecyl-cyclohexa-2,5-diene-1,4-dione |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1C=C(O)C(=O)C(=C1O)CCCCCCCCCCC |
InChI | InChI | 1.03 | InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 |
InChIKey | InChI | 1.03 | IRSFLDGTOHBADP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O |
SMILES | CACTVS | 3.370 | CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O |