Hexenoic acid, ethyl ester
PubChem CID: 519129
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| Compound Synonyms | hex-2-enoic acid ethyl ester, Hexenoic acid, ethyl ester, DTXSID80862688, 2-hexenoic acid ethyl ester, SJRXWMQZUAOMRJ-UHFFFAOYSA-N, DB-254725, NS00048958, Q27159687 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl hex-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C8H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJRXWMQZUAOMRJ-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Hexenoic acid, ethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 |
| Esol | -1.8280275999999995 |
| Inchi | InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3 |
| Smiles | CCCC=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