2-(1-Methylethylidene)cyclohexanone
PubChem CID: 26252
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| Compound Synonyms | 13747-73-4, 2-propan-2-ylidenecyclohexan-1-one, 2-(1-METHYLETHYLIDENE)CYCLOHEXANONE, Cyclohexanone, 2-(1-methylethylidene)-, Cyclohexanone, 2-isopropylidene-, 2-Isopropylidenecyclohexanone, 2-(propan-2-ylidene)cyclohexanone, isopropylidenecyclohexanone, SCHEMBL7177738, DTXSID40160197, AKOS015907383, 2-(1-Methylethylidene)cyclohexanone #, DB-337794 |
|---|---|
| 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 | CC1CCCCC1C |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=CCCCCC6=O)))))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCCC1O |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 173.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-propan-2-ylidenecyclohexan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMTBDIDPDFBJIC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.223 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.369 |
| Synonyms | 2-isopropylidencyclohexanon |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C |
| Compound Name | 2-(1-Methylethylidene)cyclohexanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1837020000000003 |
| Inchi | InChI=1S/C9H14O/c1-7(2)8-5-3-4-6-9(8)10/h3-6H2,1-2H3 |
| Smiles | CC(=C1CCCCC1=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1256234 - 2. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients