Hexenyl acetate, (2Z)-
PubChem CID: 5363374
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| Compound Synonyms | (Z)-Hex-2-enyl acetate, 56922-75-9, [(Z)-hex-2-enyl] acetate, Hexenyl acetate, (2Z)-, 2-Hexen-1-ol, acetate, (Z)-, cis-2-hexenyl acetate, (2Z)-hexenyl acetate, PT792BQ57D, (Z)-2-Hexenyl acetate, EINECS 260-440-6, AI3-34798, DTXSID501314752, 2-Hexen-1-ol, acetate, (2Z)-, (Z)-2-HEXEN-1-YL ACETATE, 2-HEXENYL ACETATE, (2Z)-, 2-HEXEN-1-OL, 1-ACETATE, (2Z)-, UNII-PT792BQ57D, Hex-trans-2-enyl acetate, (2Z)-2-Hexenyl acetate, (Z)-1-Acetoxy-2-hexene, cis-2-Hexen-1-ol, acetate, SCHEMBL891744, DTXCID801744681, DB-248221, NS00087264, Q27286735 |
|---|---|
| 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 | CCC/C=CCOC=O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Hex-trans-2-enyl acetate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hex-trans-2-enyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Hex-trans-2-enyl acetate can be found in tea, which makes hex-trans-2-enyl acetate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-2-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Inchi Key | HRHOWZHRCRZVCU-WAYWQWQTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | (e)-2-hexenyl acetate, (z)-2-hexenyl acetate, e-2-hexenyl acetate |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Hexenyl acetate, (2Z)- |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| 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/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5- |
| Smiles | CCC/C=C\COC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
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FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682 - 14. Outgoing r'ship
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