Hexanoic acid, 2-hydroxy-, ethyl ester
PubChem CID: 103589
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| Compound Synonyms | Ethyl 2-hydroxyhexanoate, 52089-55-1, Ethyl 2-hydroxycaproate, Ethyl dl-2-hydroxycaproate, Hexanoic acid, 2-hydroxy-, ethyl ester, 124439-28-7, EINECS 257-655-2, Ethyl 2-hydroxyhexanoate #, SCHEMBL309000, Ethyl 2-(DL)-hydroxyhexanoate, Ethyl 2-hydroxyhexanoate, 98%, DTXSID30966448, 2-hydroxy-hexanoic acid ethyl ester, NSC 57377, AKOS009156962, SB84379, AS-80088, DB-114421, Ethyl (+/-)-2-hydroxycaproate, >=97%, CS-0365271, NS00059201, Ethyl 2-hydroxyhexanoate, purum, >=98.0% (GC) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCC=O)OCC))))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-hydroxyhexanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O3 |
| Inchi Key | MRYSSTRVUMCKKB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | ethyl 2-hydroxy hexanoate, ethyl 2-hydroxyhexanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Hexanoic acid, 2-hydroxy-, ethyl ester |
| Exact Mass | 160.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.21 |
| 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/C8H16O3/c1-3-5-6-7(9)8(10)11-4-2/h7,9H,3-6H2,1-2H3 |
| Smiles | CCCCC(C(=O)OCC)O |
| 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 Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248