3-Methylcyclohexanone
PubChem CID: 11567
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| Compound Synonyms | 3-METHYLCYCLOHEXANONE, 591-24-2, 3-methylcyclohexan-1-one, Cyclohexanone, 3-methyl-, Methyl-3 cyclohexanone-1, 3-METHYL CYCLOHEXANONE, Methyl-3 cyclohexanone-1 [French], NSC 3709, EINECS 209-710-7, Tetrahydro-m-cresol, (+/-)-3-Methylcyclohexanone, BRN 0969804, 255L4HTY2B, AI3-05634, NSC-3709, FEMA NO. 3947, (r)-3-methylcyclohexanone, DTXSID50862256, (RS)-3-METHYLCYCLOHEXANONE, 2-07-00-00018 (Beilstein Handbook Reference), 3-METHYLCYCLOHEXANONE [FHFI], MFCD00001639, m-METHYLCYCLOHEXANONE, UNII-255L4HTY2B, Tetrahydromcresol, 3-methyl-cyclohexanone, Cyclohexanone, 3methyl, Methyl3 cyclohexanone1, 3-methyl-cyclohexan-1-one, 3-Methyl-(R)-Cyclohexanone, 3-Methyl-(S)-Cyclohexanone, SCHEMBL22708, 3-Methylcyclohexanone, 97%, 625-96-7, 3-Methylcyclohexanone, >=97%, 3-METHYL-1-CYCLOHEXANONE, DTXCID70811049, NSC3709, CHEBI:195391, HMS1786I12, BBL013179, MFCD00062999, MFCD24687891, STL163958, AKOS000119917, AKOS017268987, CYCLOHEXANONE, 3-METHYL-(+), CS-W011266, CYCLOHEXANONE, 3-METHYL- (+), AS-32884, FM178439, SY290780, SY346654, DB-007952, M0198, NS00043029, EN300-17181, Q22138333, Z56899044, F0001-1550, 209-710-7 |
|---|---|
| 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 |
| Deep Smiles | CCCCCC=O)C6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring ingredient for candies etc |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJBOOUHRTQVGRU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.999 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 0.923 |
| Synonyms | Cyclohexanone, 3-methyl-, (R)-, Cyclohexanone, 3-methyl-, (S)-, M-methylcyclohexanone, Methyl-3 cyclohexanone-1, Tetrahydro-m-cresol, (+)-3-Methylcyclohexanone, (3R)-3-Methylcyclohexanone, (R)-(+)-3-Methylcyclohexanone, 3-Methyl-(R)-cyclohexanone, 3-Methyl-(S)-cyclohexanone, CYCLOHEXANONE,3-METHYL, m-Methylcyclohexanone, tetrahydro-m-Cresol, 3-methyicyiohexanone, 3-methyl cyclohexanone, 3-methylcyclohexanone, cyclohexanone,3-methyl |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Methylcyclohexanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.3985664 |
| Inchi | InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3 |
| Smiles | CC1CCCC(=O)C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclic ketones |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468 - 2. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563 - 3. Outgoing r'ship
FOUND_INto/from Clinopodium Serpyllifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698120 - 4. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700997 - 7. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699820 - 8. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1766 - 9. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 10. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 11. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all