Methyl 2-hexenoate, (2E)-
PubChem CID: 5364409
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| Compound Synonyms | 13894-63-8, METHYL 2-HEXENOATE, Methyl Trans-2-Hexenoate, Methyl (E)-hex-2-enoate, (2E)-2-Hexenoic Acid Methyl Ester, 2-Hexenoic acid, methyl ester, (2E)-, 2396-77-2, Methyl (E)-2-hexenoate, Methyl 2E-hexenoate, 2-Hexenoic acid, methyl ester, (E)-, methyl (2E)-hex-2-enoate, Methyl 2-hexenoate, (2E)-, Methyl (2E)-2-hexenoate, X2DDU82182, EINECS 237-663-2, (E)-methyl hex-2-enoate, DTXSID80884724, METHYL 2-HEXENOATE, (E)-, METHYL 2-HEXENOATE, TRANS-, (E)-hex-2-enoic acid methyl ester, FEMA NO. 2709, E-, UNII-X2DDU82182, Methyl-hex-2-enoate, Methyl(E)-hex-2-enoate, (2E)-methyl 2-hexenoate, SCHEMBL873967, SCHEMBL873968, FEMA 2709, DTXCID00210940, CHEBI:168799, AC7684, LMFA07010940, AKOS024256610, CS-W013465, AS-31104, FM169189, LS-13313, CS-0166790, NS00012904, EN300-6474039, Q27293437 |
|---|---|
| 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=C/C=O)OC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | Methyl 2E-hexenoate is a flavouring ingredient. It is found in papaya (Carica spp.), peas and soursop (Annona muricata), pulses, and fruits. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-hex-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Inchi Key | GFUGBRNILVVWIE-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-Hexenoic acid methyl ester, 2-Hexenoic acid, methyl ester, FEMA 2709, Methyl (2E)-2-hexenoate, Methyl 2-hexenoate, Methyl 2E-hexenoic acid, Methyl beta-propylacrylate, methyl (e)-2-hexenoate, methyl e-2-hexenoate, methyl(e)-hex-2-enoate |
| Substituent Name | Fatty acid ester, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Methyl ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(=O)OC |
| Compound Name | Methyl 2-hexenoate, (2E)- |
| Kingdom | Organic compounds |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3/b6-5+ |
| Smiles | CCC/C=C/C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846 - 2. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698410 - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1396928 - 5. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493