2-Octenoic acid ethyl ester
PubChem CID: 23832
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| Compound Synonyms | 2-Octenoic acid, ethyl ester, Ethyl (E)-2-octenoate, Octenoic acid, ethyl ester, DTXSID5062344, ethyl octenoate, 2-octenoic acid ethyl ester, AISZSTYLOVXFII-UHFFFAOYSA-N, AKOS030228112, DB-046178, NS00083028, Q27159527 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | Flavouring compound [Flavornet] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl oct-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C10H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AISZSTYLOVXFII-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 2-Octenoic acid ethyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5503623999999996 |
| Inchi | InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3 |
| Smiles | CCCCCC=CC(=O)OCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients