4,4-Dimethyloxetan-2-one
PubChem CID: 10197636
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| Compound Synonyms | 4,4-dimethyloxetan-2-one, 1823-52-5, 2,2-Dimethyloxetane-4-one, 3-isovalerolactone, SCHEMBL1331203, DTXSID40436586 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC1 |
| Deep Smiles | O=CCCO4)C)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCO1 |
| Classyfire Subclass | Beta propiolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4-dimethyloxetan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O2 |
| Scaffold Graph Node Bond Level | O=C1CCO1 |
| Inchi Key | WHBGXDGQNOAWLX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-oxetanone,4,4-dimethyl |
| Esol Class | Very soluble |
| Functional Groups | O=C1CCO1 |
| Compound Name | 4,4-Dimethyloxetan-2-one |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| 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 |
| Inchi | InChI=1S/C5H8O2/c1-5(2)3-4(6)7-5/h3H2,1-2H3 |
| Smiles | CC1(CC(=O)O1)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Allium Wallichii (Plant) Rel Props:Reference:https://doi.org/10.1016/s0167-4501(06)80207-4