Ethyl 2,4-dihydroxy-3,5,6-trimethylbenzoate
PubChem CID: 14394297
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ethyl 2,4-dihydroxy-3,5,6-trimethylbenzoate, 81345-10-0, DTXSID60559786, ethyl 3,5-dimethylorsellinate, DTXCID30510566 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2,4-dihydroxy-3,5,6-trimethylbenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C12H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHKFCDQZJNYGKZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.784 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.152 |
| Compound Name | Ethyl 2,4-dihydroxy-3,5,6-trimethylbenzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2502872 |
| Inchi | InChI=1S/C12H16O4/c1-5-16-12(15)9-6(2)7(3)10(13)8(4)11(9)14/h13-14H,5H2,1-4H3 |
| Smiles | CCOC(=O)C1=C(C(=C(C(=C1C)C)O)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calypogeia Integristipula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cirsium Brevistylum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Desmodium Oxyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Putterlickia Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vernonia Condensata (Plant) Rel Props:Source_db:cmaup_ingredients