2-Methylbutyl pentanoate
PubChem CID: 521666
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Methylbutyl valerate, 2-Methylbutyl pentanoate, 55590-83-5, Pentanoic acid, 2-methylbutyl ester, EINECS 259-716-9, AI3-33706, 2-Methylbutyl valeric acid, 2-Methylbutyl pentanoate #, 2-Methylbutyl pentanoic acid, SCHEMBL4310169, DTXSID50866491, DB-251606, NS00054842, 259-716-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCC=O)OCCCC))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl pentanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Inchi Key | FOJKZJAPKUOYKR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 2-methyl butyl valerate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Methylbutyl pentanoate |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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/C10H20O2/c1-4-6-7-10(11)12-8-9(3)5-2/h9H,4-8H2,1-3H3 |
| Smiles | CCCCC(=O)OCC(C)CC |
| 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 Salvia Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1419