(3E)-ethyl 3-hexenoate
PubChem CID: 61312
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| Compound Synonyms | (3E)-ethyl 3-hexenoate, DTXSID2062377, MFCD00036524, Ethyl-3-hexanoate, AKOS025243662, SY061727, DB-264962, NS00083218, NS00126122, Q27159729 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl hex-3-enoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C8H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTSFIPHRNAESED-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 5.0 |
| Synonyms | Ethyl-3-hexanoic acid, Ethyl (e)-hex-3-enoate, Ethyl hex-3-enoate, Ethyl 3-hexenoic acid |
| Compound Name | (3E)-ethyl 3-hexenoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.5823276 |
| Inchi | InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3 |
| Smiles | CCC=CCC(=O)OCC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients