3-Ethylcyclopentan-1-one
PubChem CID: 139121
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| Compound Synonyms | 3-Ethylcyclopentanone, 10264-55-8, 3-ethylcyclopentan-1-one, Cyclopentanone, 3-ethyl-, DTXSID40907968, 3-ethyl-cyclopentan-1-one, 3-ETHYL CYCLOPENTANONE, SCHEMBL1523518, DTXCID80836142, MFCD00045445, AKOS009158990, AS-75793, CS-0206422, EN300-51491, W18649, 680-787-0 |
|---|---|
| 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 | CC1CCCC1 |
| Deep Smiles | CCCCCC=O)C5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethylcyclopentan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Inchi Key | XERALSLWOPMNRJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-ethylcyclopentanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Ethylcyclopentan-1-one |
| Exact Mass | 112.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 112.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O/c1-2-6-3-4-7(8)5-6/h6H,2-5H2,1H3 |
| Smiles | CCC1CCC(=O)C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385