(Z)-3,5-Hexadienyl butyrate
PubChem CID: 5281165
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| Compound Synonyms | (Z)-3,5-Hexadienyl butyrate, 69925-34-4, [(3Z)-hexa-3,5-dienyl] butanoate, C08489, CHEBI:453, DTXSID80415077, Q27105300 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | USOPMHKCANPDTP-WAYWQWQTSA-N |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 12.0 |
| Compound Name | (Z)-3,5-Hexadienyl butyrate |
| Description | (z)-3,5-hexadienyl butyrate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid (z)-3,5-hexadienyl butyrate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (z)-3,5-hexadienyl butyrate can be found in passion fruit, which makes (z)-3,5-hexadienyl butyrate a potential biomarker for the consumption of this food product. |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(3Z)-hexa-3,5-dienyl] butanoate |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5- |
| Smiles | CCCC(=O)OCC/C=C\C=C |
| Xlogp | 2.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C10H16O2 |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Edulis (Plant) Rel Props:Source_db:fooddb_chem_all