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2-Nonadecanone

PubChem CID: 69423

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Compound Synonyms 2-Nonadecanone, Nonadecan-2-one, 629-66-3, nonadeca-2-one, Methyl heptadecyl ketone, EINECS 211-102-1, AI3-36474, DTXSID70212077, Heptadecyl methyl ketone, SCHEMBL162684, CHEBI:88668, DTXCID70134568, LMFA12000051, MFCD00026671, DB-054352, CS-0362556, NS00043228, F87377, Q27160551, 211-102-1
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 CCCCCCCCCCCCCCCCCC=O)C
Heavy Atom Count 20.0
Classyfire Class Organooxygen compounds
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 198.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name nonadecan-2-one
Prediction Hob 0.0
Class Organooxygen compounds
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp 8.4
Superclass Organic oxygen compounds
Subclass Carbonyl compounds
Gsk 4 400 Rule False
Molecular Formula C19H38O
Prediction Swissadme 0.0
Inchi Key IEDKVDCIEARIIU-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9473684210526316
Logs -6.779
Rotatable Bond Count 16.0
Logd 4.511
Synonyms 2-nonadecanone, nonadecan-2-one
Esol Class Moderately soluble
Functional Groups CC(C)=O
Compound Name 2-Nonadecanone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 282.292
Formal Charge 0.0
Monoisotopic Mass 282.292
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 282.5
Gi Absorption False
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 -5.8401743999999995
Inchi InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3
Smiles CCCCCCCCCCCCCCCCCC(=O)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Ketones
Np Classifier Superclass Fatty acyls