3N0
Summary
Name: | 1-(3,4,5-trihydroxyphenyl)hexan-1-one |
Formula: | C12 H16 O4 |
Formal charge: | 0 |
Formula weight: | 224.253 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 1-(3,4,5-trihydroxyphenyl)hexan-1-one |
OpenEye OEToolkits | 1.7.6 | 1-[3,4,5-tris(oxidanyl)phenyl]hexan-1-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(c1cc(O)c(O)c(O)c1)CCCCC |
InChI | InChI | 1.03 | InChI=1S/C12H16O4/c1-2-3-4-5-9(13)8-6-10(14)12(16)11(15)7-8/h6-7,14-16H,2-5H2,1H3 |
InChIKey | InChI | 1.03 | IFYDUMLMLPWDRV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC(=O)c1cc(O)c(O)c(O)c1 |
SMILES | CACTVS | 3.385 | CCCCCC(=O)c1cc(O)c(O)c(O)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCC(=O)c1cc(c(c(c1)O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCC(=O)c1cc(c(c(c1)O)O)O |