Ethyl 7-(2-oxocyclopentyl)heptanoate
PubChem CID: 558615
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| Compound Synonyms | Ethyl 7-(2-oxocyclopentyl)heptanoate, 40687-10-3, DTXSID00339781, 2-(6-ETHOXYCARBONYLHEXYL)CYCLOPENTANONE, SCHEMBL10681684, DTXCID40290862, Ethyl-7-(2-oxocyclopentyl)-heptanoate, 2-(6-carbethoxyhexyl)cyclopentan-1-one, 2-(6-carbethoxyhexyl) cyclopentan-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)CCCCCCCCCCC5=O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 7-(2-oxocyclopentyl)heptanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Inchi Key | FNXKYPCEPBQWRZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 2-(6-ethoxycarbonylhexyl)cyclopentanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Ethyl 7-(2-oxocyclopentyl)heptanoate |
| Exact Mass | 240.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.34 |
| 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/C14H24O3/c1-2-17-14(16)11-6-4-3-5-8-12-9-7-10-13(12)15/h12H,2-11H2,1H3 |
| Smiles | CCOC(=O)CCCCCCC1CCCC1=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965