(5Z)-octa-1,5-dien-3-one
PubChem CID: 6429343
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| Compound Synonyms | (Z)-1,5-Octadien-3-one, (5Z)-octa-1,5-dien-3-one, 65767-22-8, (Z)-Octa-1,5-dien-3-one, cis-1,5-octadien-3-one, FEMA No. 4405, 1,5-Octadien-3-one [FHFI], 1,5-Octadien-3-one, (Z)-, DTXSID101017502, 1,5-Octadien-3-one, (5Z)-, octadienone,(Z)-1,5-octadien-3-one, 5224B73P1O, (Z)-Octa-1,5-dien-3-one (~0.1% Hydroquinone), (Z)-1,5-Octadien-3-one, cis-1,5-Octadien-3-one, (5Z)-1,5-Octadien-3-one, starbld0006427, octadien-3-one, 1,5(Z), (5Z)-1,5-octadien-3-one, 1,5-octadien-3-one, (Z), SCHEMBL1116438, UNII-5224B73P1O, VWYBQOFZVSNDAW-WAYWQWQTSA-N, DTXCID501475693, AKOS025296133, EN300-4745932, Q27260947, (Z)-Octa-1,5-dien-3-one (~0.1% Hydroquinone) (>80%), 847-049-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC/C=CCC=O)C=C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z)-octa-1,5-dien-3-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O |
| Inchi Key | VWYBQOFZVSNDAW-WAYWQWQTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (z)-1,5-octadien-3-one |
| Esol Class | Very soluble |
| Functional Groups | C/C=CC, C=CC(C)=O |
| Compound Name | (5Z)-octa-1,5-dien-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 124.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 124.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5- |
| Smiles | CC/C=C\CC(=O)C=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:ISBN:9788172362461