6-Methylheptanoic acid
CNP0196819.0 · C8H16O2 · View on COCONUT ↗
Identifiers
| Name | 6-Methylheptanoic acid |
|---|
| IUPAC Name | 6-methylheptanoic acid |
|---|
| COCONUT ID | CNP0196819.0 |
|---|
| CAS | 929-10-2, 25103-52-0 |
|---|
| InChIKey | OEOIWYCWCDBOPA-UHFFFAOYSA-N |
|---|
| InChI | InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10) |
|---|
| SMILES | CC(C)CCCCC(=O)O |
|---|
Properties
| Molecular Formula | C8H16O2 |
|---|
| Molecular Weight | 144.21 |
|---|
| Exact Mass | 144.11503 |
|---|
| Log P (ALogP) | 2.29 |
|---|
| TPSA | 37.30 |
|---|
| H-Bond Donors / Acceptors | 1 / 1 |
|---|
| Rotatable Bonds | 5 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.60 |
|---|
| NP-likeness | 0.88 |
|---|
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.
