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Methyl 2-acetyl-4,6-dimethoxybenzoate

PubChem CID: 44577731

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Compound Synonyms CHEMBL443724
Topological Polar Surface Area 61.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 17.0
Isotope Atom Count 0.0
Molecular Complexity 289.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name methyl 2-acetyl-4,6-dimethoxybenzoate
Nih Violation False
Prediction Hob 1.0
Xlogp 1.4
Is Pains False
Molecular Formula C12H14O5
Prediction Swissadme 1.0
Inchi Key FTQDQZPPPLNVDC-UHFFFAOYSA-N
Fcsp3 0.3333333333333333
Rotatable Bond Count 5.0
Compound Name Methyl 2-acetyl-4,6-dimethoxybenzoate
Prediction Hob Swissadme 1.0
Exact Mass 238.084
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 238.084
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 238.24
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -2.130258270588235
Inchi InChI=1S/C12H14O5/c1-7(13)9-5-8(15-2)6-10(16-3)11(9)12(14)17-4/h5-6H,1-4H3
Smiles CC(=O)C1=C(C(=CC(=C1)OC)OC)C(=O)OC
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients
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