2,2'-Methylenedicyclopentanone
PubChem CID: 290961
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| Compound Synonyms | 55100-61-3, 2,2'-methylenedicyclopentanone, NSC155449, Di(cyclopentanonyl-2)methane, 2,2'-methylenebiscyclopentanone, DTXSID30302948, UQGRMSBTXNYJFA-UHFFFAOYSA-N, NSC-155449 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CC1CCCC1C |
| Deep Smiles | O=CCCCC5CCCCCC5=O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1CC1CCCC1O |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2-oxocyclopentyl)methyl]cyclopentan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC1CC1CCCC1=O |
| Inchi Key | UQGRMSBTXNYJFA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | di(cyclopentanonyl-2)methane |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,2'-Methylenedicyclopentanone |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| 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/C11H16O2/c12-10-5-1-3-8(10)7-9-4-2-6-11(9)13/h8-9H,1-7H2 |
| Smiles | C1CC(C(=O)C1)CC2CCCC2=O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Sebestena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884758