Methyl 2-ethylhexanoate
PubChem CID: 102491
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| Compound Synonyms | Methyl 2-ethylhexanoate, 816-19-3, Hexanoic acid, 2-ethyl-, methyl ester, Hexanoic acid,2-ethyl-, methyl ester, 2-Ethylhexanoic Acid Methyl Ester, 2-Ethyl-methyl ester hexanoic acid, EINECS 212-429-2, UNII-3100891M19, AI3-33653, CHEMBL1762665, DTXSID9052559, KICUISADAVMYCJ-UHFFFAOYSA-, EC 212-429-2, Methyl ester of 2-ethylhexanoic acid, 3100891M19, Methyl-2-Butyl-Butyrate, MFCD00043849, methyl 2 ethylhexanoate, methyl 2-ethyl hexanoate, SCHEMBL49923, 2-Ethylhexanoic acid methylester, DTXCID0031132, BDBM50340083, AKOS009513282, AS-76678, DB-171899, NS00001346, D93232, EN300-170600, Q27255986, 212-429-2 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCC=O)OC)))CC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-ethylhexanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Inchi Key | KICUISADAVMYCJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | hexanoic acid,2-ethyl-methyl ester |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl 2-ethylhexanoate |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| 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/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3 |
| Smiles | CCCCC(CC)C(=O)OC |
| 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 Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.999