(4E)-4-Octen-3-one
PubChem CID: 5369061
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| Compound Synonyms | 4-Octen-3-one, (4E)-4-Octen-3-one, trans-4-Octen-3-one, Oct-4-en-3-one, 4-Octen-3-one, (E)-, 4-Octen-3-one, (4E)-, FEMA No. 4328, E-, UNII-0EN4GO563N, 0EN4GO563N, 69065-31-2, (E)-oct-4-en-3-one, SCHEMBL160882, SCHEMBL160884, (4E)-4-Octen-3-one #, CHEBI:172026, NS00122620, Q27236683 |
|---|---|
| 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 | CCC/C=C/C=O)CC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-oct-4-en-3-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O |
| Inchi Key | JPTOCTSNXXKSSN-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (4E)-4-Octen-3-one, Oct-4-en-3-one, 4-octen-3-one, 4-octen-3one |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(C)=O |
| Compound Name | (4E)-4-Octen-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| 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/C8H14O/c1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3/b7-6+ |
| Smiles | CCC/C=C/C(=O)CC |
| 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 Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701135 - 2. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700758 - 3. Outgoing r'ship
FOUND_INto/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700864