2-Octenoic acid
PubChem CID: 5282713
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| Compound Synonyms | (Z)-oct-2-enoic acid, 1577-96-4, 2Z-octenoic acid, cis-2-octenoic acid, Oct-2-enoic acid, cis-alpha-octenoic acid, (Z)-2-Octenoic acid, 3-n-amyl acrylic acid, 1470-50-4, 2-Octenoate, 2Z-octenoate, oct-2-enoate, Z-2-Octenoic acid, 2-octenoic acid (Z), 2-Octenoic acid, cis-, (2Z)-2-Octenoic acid #, 2-Octenoic acid, (2Z)-, SCHEMBL3507118, CHEBI:180285, DTXSID801016248, NSC66570, LMFA01030017, NSC-66570, HY-134211 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Description | Food flavourant for baked goods and candies As to unsaturated acids, those with eight carbon atoms, 2-octenoic acid (trans-8: 1[2]) and 2-octynoic acid (8:::1[2]), increase the susceptibility to infection and fluidity while low concentrations of monounsaturated acids with 14 and 18 carbon atoms, myristoleic acid (cis-14:1[9]) and oleic acid (cis-18:1[9]), reduce both the susceptibility to infection and the fluidity of the membrane. [Pubmed 1963884]. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-oct-2-enoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C8H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWMPPVPFLSZGCY-SREVYHEPSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.957 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 1.397 |
| Synonyms | (2E)-2-Octenoic acid, (E)-2-Octenoate, (E)-2-Octenoic acid, (E)-Oct-2-enoate, (E)-Oct-2-enoic acid, 2-Octenoic acid, (2E)-, 2-Octenoic acid, (E)-, 2E-octenoic acid, FEMA 3957, trans-2-Octenoate, trans-2-Octenoic acid, 2-Octenoate, cis-2-Octenoic acid, (Z)-2-Octenoic acid, 2-Octenic acid, 2Z-Octenoate, 2Z-Octenoic acid, Oct-2-enoate, Oct-2-enoic acid, 2-Octenoic acid |
| Substituent Name | Medium-chain fatty acid, Unsaturated fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | 2-Octenoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.0737276 |
| Inchi | InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6- |
| Smiles | CCCCC/C=C\C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Medium-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients