4-Methyl-3-pentenoic acid
CNP0178388.0 · C6H10O2 · View on COCONUT ↗
Identifiers
| Name | 4-Methyl-3-pentenoic acid |
|---|
| IUPAC Name | 4-methylpent-3-enoic acid |
|---|
| COCONUT ID | CNP0178388.0 |
|---|
| CAS | 504-85-8, 1866-96-2 |
|---|
| InChIKey | CQJHAULYLJXJNL-UHFFFAOYSA-N |
|---|
| InChI | InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3H,4H2,1-2H3,(H,7,8) |
|---|
| SMILES | CC(C)=CCC(=O)O |
|---|
Properties
| Molecular Formula | C6H10O2 |
|---|
| Molecular Weight | 114.14 |
|---|
| Exact Mass | 114.06808 |
|---|
| Log P (ALogP) | 1.43 |
|---|
| TPSA | 37.30 |
|---|
| H-Bond Donors / Acceptors | 1 / 1 |
|---|
| Rotatable Bonds | 2 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.55 |
|---|
| NP-likeness | 2.08 |
|---|
Classification
| NP Pathway | Fatty acids |
|---|
| NP Superclass | Fatty Acids and Conjugates |
|---|
| NP Class | Branched fatty acids |
|---|
| Chemical Superclass | Lipids and lipid-like molecules |
|---|
| Chemical Class | Fatty Acyls |
|---|
| Chemical Subclass | Fatty acids and conjugates |
|---|
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.
