4-Decanone
PubChem CID: 12203
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| Compound Synonyms | 4-DECANONE, decan-4-one, 624-16-8, Hexyl propyl ketone, Propyl hexyl ketone, 502V1W8KD4, n-Propyl n-hexyl ketone, EINECS 210-832-8, UNII-502V1W8KD4, MKJDUHZPLQYUCB-UHFFFAOYSA-, DTXSID40211451, SCHEMBL52401, DTXCID40133942, LMFA12000045, AKOS009156946, BS-28925, DB-054157, CS-0206235, D1535, NS00113927, D89875, 210-832-8 |
|---|---|
| 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 | CCCCCCC=O)CCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | decan-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O |
| Inchi Key | MKJDUHZPLQYUCB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 4-decanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 4-Decanone |
| Exact Mass | 156.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 156.26 |
| 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/C10H20O/c1-3-5-6-7-9-10(11)8-4-2/h3-9H2,1-2H3 |
| Smiles | CCCCCCC(=O)CCC |
| 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 Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190