4-Hexenoic acid, methyl ester
PubChem CID: 5365738
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| Compound Synonyms | Methyl 4-hexenoate, 4-Hexenoic acid, methyl ester, methyl (E)-hex-4-enoate, Hex-4-enoic acid methyl ester, SCHEMBL1759110, MEZYCNMPBPQTLK-ONEGZZNKSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | C/C=C/CCC=O)OC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-hex-4-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Inchi Key | MEZYCNMPBPQTLK-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | methyl (e)-hex-4-enoate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | 4-Hexenoic acid, methyl ester |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3-4H,5-6H2,1-2H3/b4-3+ |
| Smiles | C/C=C/CCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608