3-Decanone
PubChem CID: 13576
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| Compound Synonyms | 3-DECANONE, decan-3-one, 928-80-3, Ethyl heptyl ketone, UNII-CBT4991PRJ, CBT4991PRJ, Ethyl n-heptyl ketone, EINECS 213-183-9, 3-DECANONE [FHFI], DTXSID2061303, FEMA NO. 3966, CHEBI:87309, 3-Decanone, 98%, 3-Decanone, >=97%, SCHEMBL105548, SCHEMBL8643109, 3-Decanone, >=97%, FG, CHEMBL4642900, DTXCID2048820, LMFA12000156, MFCD00009554, AKOS009157552, AS-88505, DB-057342, D1162, NS00022881, D89798, Q27159516 |
|---|---|
| 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 | CCCCCCCC=O)CC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | decan-3-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.6 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJLDYKIEURAVBW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Synonyms | Decan-3-one, Ethyl heptyl ketone, Ethyl N-heptyl ketone, 3-decanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 3-Decanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6211677999999994 |
| Inchi | InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3 |
| Smiles | CCCCCCCC(=O)CC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
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