Methyl 3-hydroxyheptanoate
PubChem CID: 519189
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| Compound Synonyms | Methyl 3-hydroxyheptanoate, 15889-95-9, Methyl3-Hydroxyheptanoate, Heptanoic acid, 3-hydroxy-, methyl ester, 3-Hydroxy-heptanoic acid methyl ester, starbld0038760, SCHEMBL1982297, XSRWENVOBJMPPL-UHFFFAOYSA-N, DTXSID201276587, MFCD25959586, DB-143100, E92974, EN300-1851560 |
|---|---|
| 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 | CCCCCCC=O)OC))))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxyheptanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O3 |
| Inchi Key | XSRWENVOBJMPPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | methyl 3-hydroxyheptanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 3-hydroxyheptanoate |
| 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/c1-3-4-5-7(9)6-8(10)11-2/h7,9H,3-6H2,1-2H3 |
| Smiles | CCCCC(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 Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698410