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3-Methylheptan-4-one

PubChem CID: 27470

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Compound Synonyms 3-Methylheptan-4-one, 3-METHYL-4-HEPTANONE, 15726-15-5, 4-Heptanone, 3-methyl-, sec-Butyl Propyl Ketone, EINECS 239-820-0, 4-heptanone, 3-methyl, DTXSID00864629, 3Methyl4heptanone, MFCD00048721, 2Butyl npropyl ketone, SCHEMBL105901, DTXCID90813126, CHEBI:195862, QAA72615, LMFA12000026, AKOS009157593, BS-21567, CS-0205164, M1267, NS00052105, D91475, EN300-7148268, 239-820-0
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Oxygenated hydrocarbons
Deep Smiles CCCC=O)CCC))C
Heavy Atom Count 9.0
Classyfire Class Organooxygen compounds
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 86.6
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-methylheptan-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 2.2
Gsk 4 400 Rule True
Molecular Formula C8H16O
Prediction Swissadme 0.0
Inchi Key NHIMSNHOEAVUKE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.875
Logs -1.635
Rotatable Bond Count 4.0
Logd 1.62
Synonyms 3-methyl-4-heptanone
Esol Class Very soluble
Functional Groups CC(C)=O
Compound Name 3-Methylheptan-4-one
Prediction Hob Swissadme 0.0
Exact Mass 128.12
Formal Charge 0.0
Monoisotopic Mass 128.12
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 128.21
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 -1.738033
Inchi InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3
Smiles CCCC(=O)C(C)CC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Fatty acyls

  • 1. Outgoing r'ship FOUND_IN to/from Aloe Vulgaris (Plant) Rel Props:Reference:
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  • 18. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1742
  • 19. Outgoing r'ship FOUND_IN to/from Odontites Vulgaris (Plant) Rel Props:Reference:
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  • 25. Outgoing r'ship FOUND_IN to/from Prunella Vulgaris (Plant) Rel Props:Reference:
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  • 31. Outgoing r'ship FOUND_IN to/from Syringa Vulgaris (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:
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  • 39. Outgoing r'ship FOUND_IN to/from Thymus Pulegioides (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Thymus Serpyllum (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Thymus Transcaucasicus (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Tilia Vulgaris (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Utricularia Vulgaris (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Zizyphus Vulgaris (Plant) Rel Props:Reference:
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