(3,4-Dihydroxy-5-methyl-2-propan-2-ylphenyl) acetate
PubChem CID: 14287134
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4-dihydroxy-5-methyl-2-propan-2-ylphenyl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C12H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LUQKEEYCYFXGGE-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.176 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.773 |
| Compound Name | (3,4-Dihydroxy-5-methyl-2-propan-2-ylphenyl) acetate |
| 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 | -2.8533872 |
| Inchi | InChI=1S/C12H16O4/c1-6(2)10-9(16-8(4)13)5-7(3)11(14)12(10)15/h5-6,14-15H,1-4H3 |
| Smiles | CC1=CC(=C(C(=C1O)O)C(C)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anchusa Strigosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:cmaup_ingredients