Bicyclo[3.1.1]heptan-3-one
PubChem CID: 12852568
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| Compound Synonyms | Bicyclo[3.1.1]heptan-3-one, 17159-75-0, MFCD24393587, SCHEMBL11240031, SB40993, BS-43470, SY321923, CS-0172823, P20287 |
|---|---|
| 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 | CC1CC2CC(C1)C2 |
| Deep Smiles | O=CCCCCC6)C4 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC2CC(C1)C2 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 106.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bicyclo[3.1.1]heptan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10O |
| Scaffold Graph Node Bond Level | O=C1CC2CC(C1)C2 |
| Inchi Key | OLIHTAXECHFKNS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | bicyclo [3.1.1] heptan-3-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Bicyclo[3.1.1]heptan-3-one |
| Exact Mass | 110.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 110.15 |
| 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/C7H10O/c8-7-3-5-1-6(2-5)4-7/h5-6H,1-4H2 |
| Smiles | C1C2CC1CC(=O)C2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1491331