3NB
Summary
| Name: | 1-(3,4,5-trihydroxyphenyl)octan-1-one |
| Formula: | C14 H20 O4 |
| Formal charge: | 0 |
| Formula weight: | 252.306 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3,4,5-trihydroxyphenyl)octan-1-one |
| OpenEye OEToolkits | 1.9.2 | 1-[3,4,5-tris(oxidanyl)phenyl]octan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cc(O)c(O)c(O)c1)CCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C14H20O4/c1-2-3-4-5-6-7-11(15)10-8-12(16)14(18)13(17)9-10/h8-9,16-18H,2-7H2,1H3 |
| InChIKey | InChI | 1.03 | XPNDSNQZWXZZAW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC(=O)c1cc(O)c(O)c(O)c1 |
| SMILES | CACTVS | 3.385 | CCCCCCCC(=O)c1cc(O)c(O)c(O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCCCCCC(=O)c1cc(c(c(c1)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCCCCCC(=O)c1cc(c(c(c1)O)O)O |
