2-Hexenoic acid, (2E)-
PubChem CID: 5282707
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| Compound Synonyms | trans-2-Hexenoic acid, 13419-69-7, trans-Hex-2-enoic acid, (E)-hex-2-enoic acid, 2-Hexenoic acid, (2E)-, (E)-2-Hexenoic acid, 2-HEXENOIC ACID, (2E)-2-Hexenoic acid, hex-2-enoic acid, Hexenoic acid, 1191-04-4, (2E)-hex-2-enoic acid, 2-Hexenoic acid, (E)-, 3-Propylacrylic acid, FEMA No. 3169, 2-Hexenoic acid, trans-, Propylacrylic acid, beta-, 2E-hexenoic acid, Isohydrosorbic acid, UNII-VQ24908VRU, (2E)-HEXENOIC ACID, VQ24908VRU, beta-propyl acrylic acid, EINECS 236-528-5, AI3-36119, CHEBI:87721, HEXENOIC ACID, TRANS 2-, DTXSID60884601, 1289-40-3, C6:1n-4, UNII-BXY1L20879, hex-2-enoicacid, Hex-2-ensaeure, (E)-hexenoic acid, EINECS 214-727-8, MFCD00002705, alpha.beta-Hexensaeure, beta-propylacrylic acid, alpha,beta-hexenoic acid, SCHEMBL23614, SCHEMBL23615, trans-2-Hexenoic acid, 99%, QSPL 013, CHEMBL2252747, CHEBI:61206, NIONDZDPPYHYKY-SNAWJCMRSA-, DTXCID90210873, BXY1L20879, LMFA01030008, AKOS000121254, TRANS-2-HEXENOIC ACID [FHFI], C6:1, n-4, CS-W011247, HY-W010531, trans-2-Hexenoic acid, >=98%, FG, BS-19492, CS-17340, DB-002108, H0383, NS00087231, EN300-21643, (E)-2-Hexenoic Acid, trans-2-Hexenoic Acid, , EN300-304058, Q27130883, Q27159869, Z104506794, InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+, 236-528-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CCC/C=C/C=O)O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Description | (E)-2-Hexenoic acid is fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the fatty acid biosynthesis pathway. Specifically, it is the product of reaction between (R)-3-Hydroxyhexanoic acid and fatty-acid Synthase. (E)-2-Hexenoic acid is found in many foods, some of which are alcoholic beverages, fruits, tea, and fats and oils. It is used as flavouring agent. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275, P81908 |
| Iupac Name | (E)-hex-2-enoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIONDZDPPYHYKY-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -0.735 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 0.919 |
| Synonyms | (2E)-2-Hexenoic acid, (2E)-Hexenoic acid, (E)-2-Hexenoic acid, 2-Hexenoic acid, trans-, FEMA 3169, trans-2-Hexenoic Acid, (Z)-2-Hexenoic acid, 2-Hexenoic acid, (Z)-, trans-2-Hexenoic acid, trans-2-Hexenoate, trans-Hex-2-enoate, Isohydrosorbate, (e)-hex-2-enoic acid, (e)-hex-2-enoic acid, 2- hexenoic acid, 2-hexenoic acid |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(=O)O |
| Compound Name | 2-Hexenoic acid, (2E)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| 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 |
| Esol | -1.3513927999999997 |
| Inchi | InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ |
| Smiles | CCC/C=C/C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Medium-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Adansonia Digitata (Plant) Rel Props:Reference:https://doi.org/10.1016/j.lwt.2018.03.014 - 2. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 4. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all