2-Phenylethyl hexanoate
CNP0225563.0 · C14H20O2 · View on COCONUT ↗
Identifiers
| Name | 2-Phenylethyl hexanoate |
|---|
| IUPAC Name | 2-phenylethyl hexanoate |
|---|
| COCONUT ID | CNP0225563.0 |
|---|
| CAS | 6290-37-5 |
|---|
| InChIKey | BUYNWUMUDHPPDS-UHFFFAOYSA-N |
|---|
| InChI | InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3 |
|---|
| SMILES | CCCCCC(=O)OCCC1=CC=CC=C1 |
|---|
Properties
| Molecular Formula | C14H20O2 |
|---|
| Molecular Weight | 220.31 |
|---|
| Exact Mass | 220.14633 |
|---|
| Log P (ALogP) | 3.35 |
|---|
| TPSA | 26.30 |
|---|
| H-Bond Donors / Acceptors | 0 / 2 |
|---|
| Rotatable Bonds | 7 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.52 |
|---|
| NP-likeness | 0.06 |
|---|
Classification
| NP Pathway | Fatty acids |
|---|
| NP Superclass | Fatty esters |
|---|
| NP Class | Wax monoesters |
|---|
| Chemical Superclass | Lipids and lipid-like molecules |
|---|
| Chemical Class | Fatty Acyls |
|---|
| Chemical Subclass | Fatty acid esters |
|---|
Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
