2',4'-Dimethoxy-3'-methylpropiophenone
PubChem CID: 601578
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| Compound Synonyms | 2',4'-Dimethoxy-3'-methylpropiophenone, 77942-13-3, 1-(2,4-dimethoxy-3-methylphenyl)propan-1-one, 1-(2,4-Dimethoxy-3-methylphenyl)-1-propanone, 1-Propanone,1-(2,4-dimethoxy-3-methylphenyl)-, SCHEMBL23302233, DTXSID50345054, AEDLWPLURGCFTR-UHFFFAOYSA-N, CHEBI:167440, AKOS022539844, 1-(2,4-Dimethoxy-3-methylphenyl)-1-propanone #, InChI=1/C12H16O3/c1-5-10(13)9-6-7-11(14-3)8(2)12(9)15-4/h6-7H,5H2,1-4H |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dimethoxy-3-methylphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C12H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEDLWPLURGCFTR-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.555 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.902 |
| Compound Name | 2',4'-Dimethoxy-3'-methylpropiophenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.662593399999999 |
| Inchi | InChI=1S/C12H16O3/c1-5-10(13)9-6-7-11(14-3)8(2)12(9)15-4/h6-7H,5H2,1-4H3 |
| Smiles | CCC(=O)C1=C(C(=C(C=C1)OC)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients