3-Hexen-2-one
PubChem CID: 5367744
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| Compound Synonyms | 3-HEXEN-2-ONE, (E)-hex-3-en-2-one, hex-3-en-2-one, 763-93-9, 1-Butenyl methyl ketone, 4376-23-2, (3E)-3-Hexen-2-one, Methyl 1-butenyl ketone, 3-hexene-2-one, 3-hexen-2-one(E), (E)-3-hexen-2-one, (3e)-3-hexene-2-one, 3E-Hexene-2-one, 3-hexen-2-on, hex-3-en-5-one, 215457-81-1, Hex-3-en-2-on, methyl-alpha-butenyl-ketone, CHEBI:141566, DTXSID801015852, (3E)-hex-3-en-2-one, trans-hexen-2-al, 1Butenyl methyl ketone, trans-3-hexen-2-one, trans-hex-3-en-2-one, 5A3B3N6UGZ, 3-Hexen-2-one, (3E)-, DTXCID60910994, LMFA12000019, AKOS015915359, F73085, EN300-1828247 |
|---|---|
| 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=C/C=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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-hex-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Inchi Key | LPCWMYHBLXLJJQ-SNAWJCMRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-hexen-2-one, 3-hexen-2-one |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(C)=O |
| Compound Name | 3-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/h4-5H,3H2,1-2H3/b5-4+ |
| Smiles | CC/C=C/C(=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 Centella Asiatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698382 - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699135 - 4. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2035 - 5. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245