1-Propanone, 1-(3,4-dimethoxyphenyl)-
PubChem CID: 15781
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| Compound Synonyms | 1-(3,4-dimethoxyphenyl)propan-1-one, 1835-04-7, 3,4-Dimethoxypropiophenone, Propioveratrone, 1-(3,4-Dimethoxy-phenyl)-propan-1-one, 1-Propanone, 1-(3,4-dimethoxyphenyl)-, 1-(3,4-Dimethoxyphenyl)-1-propanone, 3,4-Dimethoxyphenyl ethyl ketone, Propiophenone, 3',4'-dimethoxy-, 3',4'-DIMETHOXYPROPIOPHENONE, 3',4'-dimethoxy-1-phenylpropiophenone, MFCD00482089, AI3-23454, DTXSID60171427, NSC 16954, NSC16954, ghl.PD_Mitscher_leg0.580, MLS001048910, SCHEMBL515746, CHEMBL479685, DTXCID6093918, CHEBI:167438, HMS2268J04, BBL009808, NSC-16954, STK043726, AKOS000115379, FD22227, 1-(3,4-dimethoxyphenyl)-propan-1-one, NCGC00246237-01, NS-01887, SMR000387103, Propan-1-one, 1-(3,4-dimethoxyphenyl)-, CS-0152658, EN300-01082, Y14672, Z57952774, 1-(3,4-Dimethoxyphenyl)-1-propanone, 3,4-Dimethoxyphenyl ethyl ketone, 695-370-9 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00811, P43220, Q9NUW8 |
| Iupac Name | 1-(3,4-dimethoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C11H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBMSBQOMJGZBRY-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.809 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.053 |
| Compound Name | 1-Propanone, 1-(3,4-dimethoxyphenyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 194.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3006688571428566 |
| Inchi | InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3 |
| Smiles | CCC(=O)C1=CC(=C(C=C1)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all