2,4-Dimethylcyclobutan-1-one
PubChem CID: 12590282
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| Compound Synonyms | 43042-67-7, 2alpha,4alpha-Dimethylcyclobutanone, 2,4-DIMETHYLCYCLOBUTAN-1-ONE, 2,4-dimethylcyclobutanone, 2,4-Dimethylcyclobutanon, TBA04267, EN300-2513525, 894-705-8 |
|---|---|
| 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 | CC1CCC1 |
| Deep Smiles | CCCCC4=O))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethylcyclobutan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Scaffold Graph Node Bond Level | O=C1CCC1 |
| Inchi Key | DJYHNXPUOPESJN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,4-dimethylcyclobutanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,4-Dimethylcyclobutan-1-one |
| Exact Mass | 98.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 98.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O/c1-4-3-5(2)6(4)7/h4-5H,3H2,1-2H3 |
| Smiles | CC1CC(C1=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698051