3,3-Dimethoxy-1-phenylpropane-1,2-dione
PubChem CID: 15697909
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| Compound Synonyms | 3,3-dimethoxy-1-phenylpropane-1,2-dione, SCHEMBL9378885, CHEBI:87292, Q27159497 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | IUNQJUIIJBHXDU-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 15.0 |
| Compound Name | 3,3-Dimethoxy-1-phenylpropane-1,2-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3-dimethoxy-1-phenylpropane-1,2-dione |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -1.8025206 |
| Inchi | InChI=1S/C11H12O4/c1-14-11(15-2)10(13)9(12)8-6-4-3-5-7-8/h3-7,11H,1-2H3 |
| Smiles | COC(C(=O)C(=O)C1=CC=CC=C1)OC |
| Xlogp | 1.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C11H12O4 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients