4-Hexen-2-one
PubChem CID: 5326164
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| Compound Synonyms | 4-HEXEN-2-ONE, Methylallyl acetone, 2-Hexen-5-one, 25659-22-7, Acetone methylallyl, (E)-hex-4-en-2-one, 2-butanon-4-ene, Acetone, methylallyl, (4E)-4-Hexen-2-one #, YRXUQYBLFBZHNE-ONEGZZNKSA-N, InChI=1/C6H10O/c1-3-4-5-6(2)7/h3-4H,5H2,1-2H3/b4-3 |
|---|---|
| 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 | C/C=C/CC=O)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 82.2 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-hex-4-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Inchi Key | YRXUQYBLFBZHNE-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-hexen-2-one, (e)- |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, CC(C)=O |
| Compound Name | 4-Hexen-2-one |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3-4H,5H2,1-2H3/b4-3+ |
| Smiles | C/C=C/CC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3385