3MJ
Summary
| Name: | 1-(3,4,5-trihydroxyphenyl)dodecan-1-one |
| Formula: | C18 H28 O4 |
| Formal charge: | 0 |
| Formula weight: | 308.413 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3,4,5-trihydroxyphenyl)dodecan-1-one |
| OpenEye OEToolkits | 1.7.6 | 1-[3,4,5-tris(oxidanyl)phenyl]dodecan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)14-12-16(20)18(22)17(21)13-14/h12-13,20-22H,2-11H2,1H3 |
| InChIKey | InChI | 1.03 | TXMSPHFHTXABMF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1 |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCC(=O)c1cc(c(c(c1)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCC(=O)c1cc(c(c(c1)O)O)O |
