Methyl butanoate, 3-acetoxy
PubChem CID: 529302
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| Compound Synonyms | 89422-42-4, Methyl-3-acetoxybutanoate, Methyl butanoate, 3-acetoxy, methyl 3-acetoxybutanoate, METHYL 3-ACETOXYBUTYRATE, SCHEMBL7691229, GSQSJDKJUCRGGT-UHFFFAOYSA-N, (2E)-N-(3-Methyl-1H-pyrazol-5-yl)-3-phenyl-2-propenamide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COC=O)CCOC=O)C)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-acetyloxybutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O4 |
| Inchi Key | GSQSJDKJUCRGGT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl 3-acetoxybutyrate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl butanoate, 3-acetoxy |
| Exact Mass | 160.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 160.17 |
| 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/C7H12O4/c1-5(11-6(2)8)4-7(9)10-3/h5H,4H2,1-3H3 |
| Smiles | CC(CC(=O)OC)OC(=O)C |
| 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 Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095