Octa-3,5-dien-2-one
PubChem CID: 181575
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| Compound Synonyms | Octa-3,5-dien-2-one, 3,5-Octadien-2-one, DTXSID70865527, 30086-02-3, 3,5-octadienone, (E,Z)-3,5-octadien-2-one, octadien-2-one, 3,5-octadiene-2-one, 3,5-OCTANDIENONE, (Z,Z)-3,5-octadien-2-one, DTXCID10813926, LWRKMRFJEUFXIB-UHFFFAOYSA-N, 108793-59-5, 78468-46-9, NS00123332, 829-161-2 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Flavouring compound [Flavornet] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octa-3,5-dien-2-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 1.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C8H12O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWRKMRFJEUFXIB-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -1.257 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.397 |
| Compound Name | Octa-3,5-dien-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 124.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.5774346 |
| Inchi | InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3 |
| Smiles | CCC=CC=CC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Enones |
- 1. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all