Ethyl 3-hydroxydecanoate
PubChem CID: 11031260
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| Compound Synonyms | ethyl 3-hydroxydecanoate, 6071-25-6, Decanoic acid, 3-hydroxy-, ethyl ester, DTXSID70452613, 3-hydroxydecanoic acid ethyl ester, SCHEMBL319981, DTXCID60403432, 3-hydroxy-decanoic acid ethyl ester, MFCD00066353, AKOS011682509, E89372 |
|---|---|
| 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 | CCCCCCCCCC=O)OCC)))))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-hydroxydecanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O3 |
| Inchi Key | NOAJFMNAQIUPEX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | ethyl 3-hydroxydecanoate |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Ethyl 3-hydroxydecanoate |
| Exact Mass | 216.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.32 |
| 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/C12H24O3/c1-3-5-6-7-8-9-11(13)10-12(14)15-4-2/h11,13H,3-10H2,1-2H3 |
| Smiles | CCCCCCCC(CC(=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 Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686