trans-delta-Octenoic acid
PubChem CID: 5282719
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| Compound Synonyms | 5E-octenoic acid, trans-delta-octenoic acid, trans-5-octenoic acid, C8:1n-3, (E)-oct-5-enoic acid, SCHEMBL583940, SCHEMBL583942, CHEBI:180317, RRGOKSYVAZDNKR-ONEGZZNKSA-N, LMFA01030023 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| 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 | (E)-oct-5-enoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C8H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRGOKSYVAZDNKR-ONEGZZNKSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 5.0 |
| Compound Name | trans-delta-Octenoic acid |
| 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 | -1.5571276 |
| Inchi | InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h3-4H,2,5-7H2,1H3,(H,9,10)/b4-3+ |
| Smiles | CC/C=C/CCCC(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Syriaca (Plant) Rel Props:Source_db:cmaup_ingredients