5-Hexen-2-one
PubChem CID: 7989
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| Compound Synonyms | 5-Hexen-2-one, hex-5-en-2-one, 109-49-9, Allylacetone, 1-Hexen-5-one, 5-Hexene-2-one, XWM6RL9YEI, NSC 6973, NSC-6973, EINECS 203-675-1, AI3-21995, DTXSID0059372, 3-Buten-1-yl Methyl Ketone, ALLYL ACETONE, UNII-XWM6RL9YEI, NSC6973, 1-hexene-5-one, 5-oxo-1-hexene, MFCD00008793, 5-Hexen-2-one, 99%, DTXCID5033125, CHEBI:179653, LMFA12000035, STL268881, AKOS009156552, FH35623, DB-308104, H0125, NS00012568, EN300-89941, D90803, Q24816828, Z406376894 |
|---|---|
| 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=CCCC=O)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.2 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hex-5-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O |
| Inchi Key | RNDVGJZUHCKENF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 5-hexen-2-one, hex-5-en-2-one |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(C)=O |
| Compound Name | 5-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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3 |
| Smiles | CC(=O)CCC=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700955 - 2. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697802 - 3. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933