Methyl 3-hydroxydecanoate
PubChem CID: 521747
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| Compound Synonyms | Methyl 3-hydroxydecanoate, 62675-82-5, rac 3-Hydroxydecanoic Acid Methyl Ester, Methyl ester of 3-hydroxydecanoic acid, Decanoic acid, 3-hydroxy-, methyl ester, DTXSID90334720, 73634-77-2, Methyl 3-hydroxydecanoate #, SCHEMBL1271079, DTXCID90285809, 3-hydroxy Decanoic Acid methyl ester, MFCD00133276, AKOS030524653, HY-W127538, SB50162, r-(3)-Hydroxydecanoic acid,methyl ester, BP-29857, PD077431, CS-0185764, E89405 |
|---|---|
| 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 | Hydroxy fatty acids, Wax monoesters |
| Deep Smiles | CCCCCCCCCC=O)OC))))O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxydecanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O3 |
| Inchi Key | UBVACUZVNTVHTE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | methyl 3-hydroxydecanoate |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 3-hydroxydecanoate |
| Exact Mass | 202.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 202.29 |
| 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/C11H22O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h10,12H,3-9H2,1-2H3 |
| Smiles | CCCCCCCC(CC(=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 Glabra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699844 - 2. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699640