Methyl 2-hydroxyhexanoate
PubChem CID: 549676
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| Compound Synonyms | Methyl 2-hydroxyhexanoate, 68756-64-9, EINECS 272-141-8, Hexanoic acid, 2-hydroxy-, methyl ester, Methyl 2-hydroxy-hexanoate, Methyl 2-hydroxycaproate, Methyl 2-hydroxyhexanoate #, SCHEMBL149523, DTXSID20988457, 2-Hydroxycaproic acid, methyl ester, AKOS011496121, Hexanoic acid,4-hydroxy-,methyl ester, DB-402022, NS00062246 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids, Wax monoesters |
| Deep Smiles | CCCCCC=O)OC)))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-hydroxyhexanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O3 |
| Inchi Key | IJQZYNRJICMGLS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl 2-hydroxyhexanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 2-hydroxyhexanoate |
| Exact Mass | 146.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 146.18 |
| 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/C7H14O3/c1-3-4-5-6(8)7(9)10-2/h6,8H,3-5H2,1-2H3 |
| Smiles | CCCCC(C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates, Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698410