1-Hexen-3-one
PubChem CID: 15395
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| Compound Synonyms | 1-HEXEN-3-ONE, 1629-60-3, Hex-1-en-3-one, Propyl vinyl ketone, 1-Hexenone-3, Vinyl propyl ketone, UNII-QH9D98Z86N, QH9D98Z86N, EINECS 216-625-9, DTXSID0075102, n-propylacrolein, MFCD00051563, 1-HEXENE-3-ONE, CHEMBL4092222, DTXCID1035232, SCHEMBL11217045, AKOS009156378, FH31296, NS00021724, Q25385016, 1-Hexen-3-one, 90+%, stab. with 0.5% 4-methoxyphenol |
|---|---|
| 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 | CCCC=O)C=C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring compound [Flavornet] |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hex-1-en-3-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Inchi Key | JTHNLKXLWOXOQK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-hexen-3-one |
| Esol Class | Very soluble |
| Functional Groups | C=CC(C)=O |
| Compound Name | 1-Hexen-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 98.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 98.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3 |
| Smiles | CCCC(=O)C=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 2. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245