Hex-2-EN-1-YL hexanoate
PubChem CID: 92572
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| Compound Synonyms | HEX-2-EN-1-YL HEXANOATE, (E)-2-hexen-1-yl hexanoate, DTXSID90866319, UQPLEMTXCSYMEK-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Hex-trans-2-enyl hexanoate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Hex-trans-2-enyl hexanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Hex-trans-2-enyl hexanoate can be found in tea, which makes hex-trans-2-enyl hexanoate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hex-2-enyl hexanoate |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 3.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acid esters |
| Molecular Formula | C12H22O2 |
| Inchi Key | UQPLEMTXCSYMEK-UHFFFAOYSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | Hex-2-en-1-yl hexanoic acid, Hex-trans-2-enyl hexanoic acid |
| Compound Name | Hex-2-EN-1-YL hexanoate |
| Kingdom | Organic compounds |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3 |
| Smiles | CCCCCC(=O)OCC=CCCC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all