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2-Pentadecanone

PubChem CID: 61303

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Compound Synonyms 2-PENTADECANONE, Pentadecan-2-one, 2345-28-0, Methyl tridecyl ketone, Pentadecanone, MFCD00053712, UNII-B2Q48J997N, FEMA No. 3724, EINECS 219-064-8, AI3-11706, 2-PENTADECANONE [FHFI], DTXSID6062333, CHEBI:89254, B2Q48J997N, 2-Pentandecanone, SCHEMBL336157, 2-Pentadecanone, >=98.5%, CHEMBL3273567, DTXCID8036869, FEMA 3724, 2-Pentadecanone, >=98%, FG, 2-Pentadecanone, analytical standard, LMFA12000056, AKOS009157795, AS-56748, SY049907, CS-0187603, NS00021893, D92066, Q27161440, SSV
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 CCCCCCCCCCCCCC=O)C
Heavy Atom Count 16.0
Classyfire Class Organooxygen compounds
Description Isolated from hop (Humulus lupulus), coconut (Cocos nucifera) and other oilsand is also found in American cranberry, feijoa fruit, quince, asparagus, ginger, wheat bread, soybean, cooked rice and cheeses. Flavouring ingredient.
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 152.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O75762
Iupac Name pentadecan-2-one
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp 6.3
Superclass Organooxygen compounds
Subclass Ketones
Gsk 4 400 Rule False
Molecular Formula C15H30O
Prediction Swissadme 0.0
Inchi Key CJPNOLIZCWDHJK-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9333333333333332
Logs -5.944
Rotatable Bond Count 12.0
State Solid
Logd 4.245
Synonyms 2-pentandecanone, FEMA 3724, Methyl tridecyl ketone, Pentadecan-2-one, 2-Pentandecanone, 2-pentadecanone, pentadecan-2-one, pentadecanone
Substituent Name Ketone, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Moderately soluble
Functional Groups CC(C)=O
Compound Name 2-Pentadecanone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 226.23
Formal Charge 0.0
Monoisotopic Mass 226.23
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 226.4
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 -4.395504799999999
Inchi InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
Smiles CCCCCCCCCCCCCC(=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