1-(3,5-Dimethoxyphenyl)ethan-1-one
PubChem CID: 95997
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| Compound Synonyms | 3',5'-Dimethoxyacetophenone, 39151-19-4, 1-(3,5-Dimethoxyphenyl)ethanone, 3,5-Dimethoxyacetophenone, 1-(3,5-Dimethoxyphenyl)ethan-1-one, Ethanone, 1-(3,5-dimethoxyphenyl)-, 1-(35-Dimethoxyphenyl)ethanone, MFCD00008739, MLS000084838, DTXSID30959951, 3 inverted exclamation marka,5 inverted exclamation marka-Dimethoxyacetophenone, SMR000019184, EINECS 254-322-3, NSC46884, Opera_ID_1889, 3.5-dimethoxyacetophenone, SCHEMBL863160, 3',5'-dimethoxy acetophenone, 3\',5\'-Dimethoxyacetophenone, CHEMBL1549987, YJKHOUIVWKQRSL-UHFFFAOYSA-, Acetophenone, 3',5'-dimethoxy-, DTXCID501387822, HMS2358H16, 1-(3,5-dimethoxy-phenyl)-ethanone, 1-(3,5-Dimethoxyphenyl)ethanone #, 3',5'-Dimethoxyacetophenone, 97%, NSC 46884, NSC-46884, AKOS001600274, AB00953, CS-W021211, FD58314, FS-1676, HY-W040471, 1-(3 pound not5-Dimethoxyphenyl)ethanone, AC-15468, PD197103, SY013480, DB-022076, EU-0034836, NS00057748, EN300-117166, W11377, SR-01000400505, SR-01000400505-1, 3 inverted exclamation mark ,5 inverted exclamation mark -Dimethoxyacetophenone, InChI=1/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3, 254-322-3 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00811, P43220 |
| Iupac Name | 1-(3,5-dimethoxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C10H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJKHOUIVWKQRSL-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.283 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.064 |
| Compound Name | 1-(3,5-Dimethoxyphenyl)ethan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.077297061538461 |
| Inchi | InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3 |
| Smiles | CC(=O)C1=CC(=CC(=C1)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all