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Propiovanillone

PubChem CID: 15782

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Compound Synonyms 1835-14-9, 1-(4-hydroxy-3-methoxyphenyl)propan-1-one, 4-Hydroxy-3-methoxypropiophenone, Propiovanillone, 3-Methoxy-4-hydroxypropiophenone, Propioguaiacone, 1-Propanone, 1-(4-hydroxy-3-methoxyphenyl)-, Propioguaiacol, 1-(4-hydroxy-3-methoxyphenyl)-1-propanone, NSC 16691, B6B3PL2HRF, NSC-16691, SMR000386916, 1-propiovanillone, 1-(4-Hydroxy-3-methoxy-phenyl)-propan-1-one, MFCD00482070, Propiophenone, 4'-hydroxy-3'-methoxy, UNII-B6B3PL2HRF, 1-(4-hydroxy-3-methoxy-phenyl)propan-1-one, MLS000776976, MLS001049078, CHEMBL452723, SCHEMBL1396833, DTXSID2075057, FBGXENQFSMMBNY-UHFFFAOYSA-, HMS2268J24, NSC16691, BBL028691, STL371294, AKOS006242091, CS-W021234, DS-2727, FH67519, FS-3737, NCGC00246236-01, NCGC00246236-02, AC-15466, DB-044494, 1-(3-Methoxy-4-hydroxyphenyl)-1-propanone, 1-Propanone, 1-(4-hydroxy-3-methoxyphenyl), 1-[4-hydroxy-3-(methyloxy)phenyl]-1-propanone, A812789, 1-(4-hydroxy-3-methoxy-phenyl)propan-1-one, 1-(4-Hydroxy-3-methoxyphenyl)propan-1-one, InChI=1/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Deep Smiles CCC=O)cccccc6)OC)))O
Heavy Atom Count 13.0
Classyfire Class Organooxygen compounds
Description Propiovanillone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Propiovanillone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Propiovanillone can be found in sunflower, which makes propiovanillone a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 179.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-(4-hydroxy-3-methoxyphenyl)propan-1-one
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 1.0
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule True
Molecular Formula C10H12O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key FBGXENQFSMMBNY-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3
Logs -2.39
Rotatable Bond Count 3.0
Logd 1.798
Synonyms 1-(4-Hydroxy-3-methoxy-phenyl)-propan-1-one, 1-(4-hydroxy-3-methoxyphenyl)-1-propanone, 1-(4-Hydroxy-3-methoxyphenyl)-1-propanone (propiovanillone), 1-(4-hydroxy-3-methoxyphenyl)propanone (propiovanillone), 1-Propanone, 1-(4-hydroxy-3-methoxyphenyl), 1-Propanone, 1-(4-hydroxy-3-methoxyphenyl)-, 3-Methoxy-4-hydroxypropiophenone, 4-Hydroxy-3-methoxypropiophenone, Propioguaiacol, Propioguaiacone, Propiophenone, 4'-hydroxy-3'-methoxy, propiovanillone
Esol Class Very soluble
Functional Groups cC(C)=O, cO, cOC
Compound Name Propiovanillone
Kingdom Organic compounds
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
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.7181970615384614
Inchi InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3
Smiles CCC(=O)C1=CC(=C(C=C1)O)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Alkyl-phenylketones

  • 1. Outgoing r'ship FOUND_IN to/from Aeonium Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Lithospermum Canescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:ISBN:9788172363093
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