4-[(E)-3-hydroxyprop-1-enyl]-2,6-bis(trideuteriomethoxy)phenol
PubChem CID: 10703933
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 6.0 |
| Molecular Complexity | 191.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-3-hydroxyprop-1-enyl]-2,6-bis(trideuteriomethoxy)phenol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C11H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LZFOPEXOUVTGJS-XDMLVRQJSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.022 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.399 |
| Compound Name | 4-[(E)-3-hydroxyprop-1-enyl]-2,6-bis(trideuteriomethoxy)phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 216.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.127 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 216.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8809467861415998 |
| Inchi | InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+/i1D3,2D3 |
| Smiles | [2H]C([2H])([2H])OC1=CC(=CC(=C1O)OC([2H])([2H])[2H])/C=C/CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Urtica Cannabina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients