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Hexadecan-2-one

PubChem CID: 29251

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Compound Synonyms 2-HEXADECANONE, Hexadecan-2-one, 18787-63-8, Methyl tetradecyl ketone, UNII-LW5WI8V19D, EINECS 242-571-0, LW5WI8V19D, BRN 1769889, AI3-33815, DTXSID10172101, 4-01-00-03393 (Beilstein Handbook Reference), 2-Hexadecanone, 98%, SCHEMBL308802, CHEMBL3273568, DTXCID8094592, CHEBI:179359, LMFA12000187, MFCD00042873, AKOS009158706, AS-56549, CS-0336685, NS00021789, E78031, 4-01-00-03393(Beilstein handbook reference), Q27283217, 242-571-0
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 CCCCCCCCCCCCCCC=O)C
Heavy Atom Count 17.0
Classyfire Class Organooxygen compounds
Description Isolated from hop oil (Humulus lupulus). 2-Hexadecanone is found in alcoholic beverages and fats and oils.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 163.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name hexadecan-2-one
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp 6.8
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule False
Molecular Formula C16H32O
Prediction Swissadme 0.0
Inchi Key XCXKZBWAKKPFCJ-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9375
Logs -6.34
Rotatable Bond Count 13.0
State Solid
Logd 4.326
Synonyms 3-hexadecanone, hexadecan-2-one, Methyl tetradecyl ketone, 3-Hexadecanone, Hexadecan-2-one, 2-hexadecanone, hexadecan-2-one
Esol Class Moderately soluble
Functional Groups CC(C)=O
Compound Name Hexadecan-2-one
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 240.245
Formal Charge 0.0
Monoisotopic Mass 240.245
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 240.42
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 -4.756672199999999
Inchi InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3
Smiles CCCCCCCCCCCCCCC(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Ketones
Np Classifier Superclass Fatty acyls