3-Cyclopentylpropionic acid, hexyl ester
PubChem CID: 530543
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Cyclopentylpropionic acid, hexyl ester, Hexyl 3-cyclopentylpropanoate #, KGSNANUYCZAHJK-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCOC=O)CCCCCCC5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl 3-cyclopentylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H26O2 |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Inchi Key | KGSNANUYCZAHJK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | hexyl-3-cyclopentyl propanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 3-Cyclopentylpropionic acid, hexyl ester |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| 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/C14H26O2/c1-2-3-4-7-12-16-14(15)11-10-13-8-5-6-9-13/h13H,2-12H2,1H3 |
| Smiles | CCCCCCOC(=O)CCC1CCCC1 |
| 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 Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637