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Isomenthone, (+/-)-

PubChem CID: 6432469

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Compound Synonyms Isomenthone, (-)-isomenthone, 18309-28-9, L-isomenthone, dl-Isomenthone, cis-Menthone, Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel-, 491-07-6, 36977-92-1, cis-p-menthone, p-Menthan-3-one, cis-, Isomenthone, (+/-)-, (2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-one, p-Menthan-3-one, (Z)-, .alpha.-isomenthone, (2S-cis)-2-(Isopropyl)-5-methylcyclohexan-1-one, cis-p-Menthan-3-one, Isomenthone, (-)-, (1S,4S)-Isomenthone, (+/-)-isomenthone, Cyclohexanone, 5-methyl-2-(1-methylethyl)-, cis-, 11T7AFM2DS, 9WZ3E2G6CL, (2S,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one, FEMA No. 3460, P-MENTHAN-3-ONE, CIS, (2S,5S)-2-Isopropyl-5-methylcyclohexan-1-one, (2S,5S)-2-isopropyl-5-methylcyclohexanone, Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (Z)-, d,l-Isomenthone, (+-)-isomenthone, isomenthon, 2-Isopropyl-5-methyl-cyclohexanone, (1)-Isomenthone, 5-Methyl-2-(1-methylethyl)cyclohexanone, EINECS 242-194-1, alpha-ISOMENTHONE, starbld0039823, UNII-11T7AFM2DS, UNII-9WZ3E2G6CL, DL-ISOMENTHONE [FHFI], (1S,4S)-p-menthan-3-one, (-)-Isomenthone (~80%), SCHEMBL4395963, (+/-)-cis-p-menthan-3-one, CHEBI:36496, HY-N7259A, DTXSID501315467, EINECS 207-727-4, EINECS 253-295-5, (1S,4S)-(-)-p-menthan-3-one, MFCD00136032, (1R,4R)-(+)-p-Menthan-3-one, BRN 3195564, 2-Isopropyl-5-methyl-cyclohexanone, cis, 1074-95-9, DA-68950, 1-Methyl-4-isopropyl-3-cyclohexanone, cis-, CS-0627180, NS00086041, cis-5-Methyl-2-(1-methylethyl)-cyclohexanone, C17125, EN300-157787, 5-Methyl-2-(1-methylethyl)cyclohexanone, (Z)-, (2R,5R)-2-isopropyl-5-methylcyclohexanone, rel-, (2S,5S)-5-methyl-2-(propan-2-yl)cyclohexanone, 4-07-00-00087 (Beilstein Handbook Reference), (2S-cis)-5-methyl-2-(1-methylethyl)cyclohexanone, Q27116856, Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2S,5S)-, CYCLOHEXANONE, 5-METHYL-2-(1-METHYLETHYL)-, CIS, 253-295-5
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCCC1
Np Classifier Class Menthane monoterpenoids, Monocyclic monoterpenoids
Deep Smiles C[C@H]CC[C@H]C=O)C6))CC)C
Heavy Atom Count 11.0
Classyfire Class Prenol lipids
Description Isolated from oils of Mentha arvensis, Mentha pulegium, Hedeoma pulegioides and others. (-)-Isomenthone is found in cornmint, spearmint, and herbs and spices.
Scaffold Graph Node Level OC1CCCCC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 149.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-one
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.7
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule True
Molecular Formula C10H18O
Scaffold Graph Node Bond Level O=C1CCCCC1
Prediction Swissadme 0.0
Inchi Key NFLGAXVYCFJBMK-IUCAKERBSA-N
Silicos It Class Soluble
Fcsp3 0.9
Logs -2.343
Rotatable Bond Count 1.0
Logd 2.65
Synonyms (-)-Isomenthone, (1S,4S)-(-)-p-Menthan-3-one, (1S,4S)-p-Menthan-3-one, (2S-cis)-5-Methyl-2-(1-methylethyl)cyclohexanone, (2S,5S)-2-Isopropyl-5-methylcyclohexanone, L-Isomenthone, (+)-Isomenthone, (1R,4R)-(+)-p-Menthan-3-one, (1R,4R)-p-menthan-3-one, D-Isomenthone, (±)-Isomenthone, cis-Menthone, cis-p-Menthone, Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel-, DL-Isomenthone, FEMA 3460, Isomenthone, p-Menthan-3-one, (±)-cis-form, Thymomenthone, (1S,4S)-Isomenthone, (2S,5S)-2-Isopropyl-5-methylcyclohexan-1-one, (2S,5S)-5-Methyl-2-(1-methylethyl)cyclohexanone, alpha-Isomenthone, cis-p-Menthan-3-one, dl-Isomenthone, α-Isomenthone, cis-menthone, isomenthon, l-iso-menthone, lsomenthone
Esol Class Soluble
Functional Groups CC(C)=O
Compound Name Isomenthone, (+/-)-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 154.136
Formal Charge 0.0
Monoisotopic Mass 154.136
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 154.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.6518686000000002
Inchi InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1
Smiles C[C@H]1CC[C@H](C(=O)C1)C(C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Menthane monoterpenoids
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884816
  • 2. Outgoing r'ship FOUND_IN to/from Boswellia Serrata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730020304
  • 3. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:ISBN:9788172362461
  • 10. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346
  • 12. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346
  • 14. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346
  • 15. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346
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