5-Dodecanone
PubChem CID: 29771
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| Compound Synonyms | 5-DODECANONE, 19780-10-0, Dodecan-5-one, Butyl heptyl ketone, n-Butyl n-heptyl ketone, 7F67CSB3DU, NSC-158524, DTXSID3074284, NSC 158524, Dodecan5one, EINECS 243-295-3, NSC158524, UNII-7F67CSB3DU, SCHEMBL963631, DTXCID3036155, MFCD00015290, AKOS024319253, CS-0336598, D1536, NS00026427, D89876 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCC=O)CCCC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 118.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dodecan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H24O |
| Inchi Key | DOXYUCZSYSEALW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 5-dodecanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 5-Dodecanone |
| Exact Mass | 184.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 184.32 |
| 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/C12H24O/c1-3-5-7-8-9-11-12(13)10-6-4-2/h3-11H2,1-2H3 |
| Smiles | CCCCCCCC(=O)CCCC |
| 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 Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279