4-(3,4-Dimethoxyphenyl)butan-2-one
PubChem CID: 237561
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| Compound Synonyms | 4-(3,4-dimethoxyphenyl)butan-2-one, 6302-60-9, 4-(3,4-Dimethoxyphenyl)-2-butanone, CHEMBL3884202, veratrylacetone, 2-Butanone, 4-(3,4-dimethoxyphenyl)-, NSC41222, Gingerone, methyl ether, .alpha.-Veratrylpropanone, SCHEMBL269005, DTXSID50285264, BDBM50210052, NSC-41222, AKOS000348703, 4-(3,4-dimethoxy-phenyl)-2-butanone, CS-0117240, EN300-1826144 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3,4-dimethoxyphenyl)butan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RVTJUTXCUYSHAZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.105 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.578 |
| Compound Name | 4-(3,4-Dimethoxyphenyl)butan-2-one |
| 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 | -1.9602933999999999 |
| Inchi | InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h6-8H,4-5H2,1-3H3 |
| Smiles | CC(=O)CCC1=CC(=C(C=C1)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients