Methyl 5-Hexenoate
PubChem CID: 520082
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| Compound Synonyms | Methyl 5-hexenoate, 2396-80-7, methyl hex-5-enoate, 5-Hexenoic Acid Methyl Ester, 5-Hexenoic acid, methyl ester, Methyl5-hexenoate, Methyl-5-hexenoate, Hex-5-enoic acid methyl ester, MFCD00671538, SCHEMBL514869, 5-HEXENOICACIDMETHYLESTER, Methyl ester of 5-hexenoic acid, DTXSID30946806, AKOS025294972, Methyl 5-hexenoate, >=95.0% (GC), CS-0015919, H0872, H11902, InChI=1/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H, 607-297-1 |
|---|---|
| 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 | Unsaturated fatty acids, Wax monoesters |
| Deep Smiles | C=CCCCC=O)OC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl hex-5-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Inchi Key | ASKDFGVMJZMYEM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl hex-5-enoate |
| Esol Class | Very soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | Methyl 5-Hexenoate |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3 |
| Smiles | COC(=O)CCCC=C |
| 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 Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608