Ethyl 2-hexenoate
PubChem CID: 5364778
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| Compound Synonyms | 27829-72-7, Ethyl trans-2-hexenoate, Ethyl hex-2-enoate, Ethyl 2-hexenoate, ethyl (E)-hex-2-enoate, 2-Hexenoic acid, ethyl ester, (2E)-, Ethyl (E)-2-hexenoate, 2-Hexenoic acid, ethyl ester, 1552-67-6, Ethyl 2E-hexenoate, (2E)-2-Hexenoic Acid Ethyl Ester, FEMA No. 3675, UNII-OL4EUZ6C13, OL4EUZ6C13, 2-Hexenoic acid, ethyl ester, (E)-, EINECS 216-296-1, EINECS 248-681-5, (E)-ethyl hex-2-enoate, ethyl (2E)-hex-2-enoate, AI3-33376, (E)-ETHYL 2-HEXENOATE, Ethyl ester of 2-hexenoic acid, CHEBI:87514, DTXSID30885403, trans-2-Hexenoic Acid Ethyl Ester, FEMA NO. 4613, E-, ETHYL TRANS-2-HEXENOATE [FHFI], Ethyl (E)hex-2-enoate, DTXSID80862688, MFCD00036541, Ethyl 2-hexenoic acid, Ethyl 2E-hexenoic acid, Ethyl(E)-hex-2-enoate, SCHEMBL755909, Ethyl (2E)-hex-2-enoic acid, DTXCID20811418, DTXCID60909186, CHEBI:195732, (E)-Hex-2-enoic acid ethyl ester, ALBB-032755, CBA82972, LMFA07010852, AKOS015903428, CS-W018283, HY-W017567, LS-13479, DB-003641, E0787, D90567, EN300-7399033, (R)-tert-butyl 3-((S)-4-benzyl-2-oxooxazolidine-3- carbonyl)hexanoate, 216-296-1, 248-681-5 |
|---|---|
| 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)OCC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used as a food additive . |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (E)-hex-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Inchi Key | SJRXWMQZUAOMRJ-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Ethyl ester of 2-hexenoic acid, Ethyl 2E-hexenoic acid, Ethyl 2-hexenoate, Ethyl ester OF 2-hexenoic acid, Ethyl (2E)-hex-2-enoic acid, Ethyl 2-hexenoic acid, ethyl (e)-2-hexenoate, ethyl (e)-hex-2-enoate, ethyl hex-2-enoate, ethyl(e)-hex-2-enoate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(=O)OC |
| Compound Name | Ethyl 2-hexenoate |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+ |
| Smiles | CCC/C=C/C(=O)OCC |
| 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 Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 4. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 5. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933