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3-Methyl-1,2-cyclopentanedione

PubChem CID: 61209

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Compound Synonyms 3-Methylcyclopentane-1,2-dione, 3-Methyl-1,2-cyclopentanedione, 765-70-8, 1,2-CYCLOPENTANEDIONE, 3-METHYL-, Methylcyclopentenolone (diketo form), Methylcyclopentenolone (natural), EINECS 212-154-8, DTXSID3047716, MFCD00001417, DTXCID2027709, methyl-cyclopentenolone, 2-Hydroxy-5-methyl-2-cyclopenten-1-one, 3-Methyl-1,2-cyclopentanedione (Maple lactone), SCHEMBL511158, 1,2Cyclopentanedione, 3methyl, CHEMBL371371, 3-Methyl-1.2-cyclopentanedione, BDBM22767, FEMA 2700, CHEBI:173373, STR04813, Tox21_302629, STK801987, AKOS000119750, AKOS016843942, CS-W011271, 3-Methyl-1,2-cyclopentanedione, 98%, 3-Methyl-1,2-cyclopentanedione, 99%, NCGC00256786-01, CAS-765-70-8, DB-003407, M2904, NS00020028, NS00093489, E75724, 2-hydroxy-3-methylcyclopent-2-en-1-one, 3-methylcyclopentane-1,2-dione, 212-154-8
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 34.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC1C
Deep Smiles CCCCC=O)C5=O
Heavy Atom Count 8.0
Classyfire Class Organooxygen compounds
Description Constituent of coffee aroma, roast barley and many other foods. Important flavouring ingredient. 3-Methyl-1,2-cyclopentanedione is found in cereals and cereal products and coffee and coffee products.
Scaffold Graph Node Level OC1CCCC1O
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 137.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O00748, P23141, P12337, P22303, P06276
Iupac Name 3-methylcyclopentane-1,2-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.2
Gsk 4 400 Rule True
Molecular Formula C6H8O2
Scaffold Graph Node Bond Level O=C1CCCC1=O
Prediction Swissadme 0.0
Inchi Key OACYKCIZDVVNJL-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -1.454
Rotatable Bond Count 0.0
Logd 0.747
Synonyms 1,2-Cyclopentanedione, 3-methyl-, 2-Hydroxy-5-methyl-2-cyclopenten-1-one, Benzil-related compound, 45, Corylone, Cyclotene, FEMA 2700, Methylcyclopentenolone (diketo form), 1,2-cyclopentanedione,3-methyl-
Esol Class Very soluble
Functional Groups CC(=O)C(C)=O
Compound Name 3-Methyl-1,2-cyclopentanedione
Prediction Hob Swissadme 0.0
Exact Mass 112.052
Formal Charge 0.0
Monoisotopic Mass 112.052
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 112.13
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.6359935999999998
Inchi InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
Smiles CC1CCC(=O)C1=O
Nring 1.0
Defined Bond Stereocenter Count 0.0
Egan Rule True

  • 1. Outgoing r'ship FOUND_IN to/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517
  • 2. Outgoing r'ship FOUND_IN to/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517
  • 3. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Prunus Avium (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Prunus Cerasoides (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Prunus Cerasus (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Prunus Ceylanica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Prunus Cornuta (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Prunus Davidiana (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Prunus Dulcis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Prunus Humilis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Prunus Jacquemontii (Plant) Rel Props:Reference:
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  • 16. Outgoing r'ship FOUND_IN to/from Prunus Laurocerasus (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Prunus Lusitanica (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Prunus Mandshurica (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Prunus Prostrata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Prunus Pseudocerasus (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Prunus Puddum (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Prunus Puddun (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Prunus Salicina (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Prunus Serotina (Plant) Rel Props:Reference:
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  • 29. Outgoing r'ship FOUND_IN to/from Prunus Sibirica (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Prunus Tomentosa (Plant) Rel Props:Reference:
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  • 34. Outgoing r'ship FOUND_IN to/from Prunus Virginiana (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Prunus Yedoensis (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Prunus Zippeliana (Plant) Rel Props:Reference:
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