Hex-trans-3-enyl 2-methyl-butyrate
PubChem CID: 5352464
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| Compound Synonyms | SXJKRFLZGRFPBD-FPLPWBNLSA-N, Hex-trans-3-enyl 2-methyl-butyrate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Hex-trans-3-enyl 2-methyl-butyrate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Hex-trans-3-enyl 2-methyl-butyrate can be found in tea, which makes hex-trans-3-enyl 2-methyl-butyrate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-2-enyl] 2-methylbutanoate |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acid esters |
| Molecular Formula | C11H20O2 |
| Inchi Key | SXJKRFLZGRFPBD-FPLPWBNLSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | (2Z)-Hex-2-en-1-yl 2-methylbutanoic acid, Hex-trans-3-enyl 2-methyl-butyric acid |
| Compound Name | Hex-trans-3-enyl 2-methyl-butyrate |
| Kingdom | Organic compounds |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h7-8,10H,4-6,9H2,1-3H3/b8-7- |
| Smiles | CCC/C=C\COC(=O)C(C)CC |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all