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Pentatriacontane

PubChem CID: 12413

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Compound Synonyms Pentatriacontane, N-PENTATRIACONTANE, 630-07-9, NSC 125400, KP13LFH341, NSC-125400, UNII-KP13LFH341, DTXSID9074723, Pentatriacontane (8CI)(9CI), MFCD00059397, Pentatriacontane (8CI), DTXCID8043606, Pentatriacontane, analytical standard, LMFA11000584, N-C-35, NSC125400, HY-W343304, AS-87643, CS-0454353, NS00010793, P0062, T72742, Q151158, Pentatriacontane, NSC 125400, n-Pentatriacontane, 25E3ABFD-53A7-41A8-9766-C537F92EC7FF
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Hydrocarbons
Deep Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Heavy Atom Count 35.0
Classyfire Class Saturated hydrocarbons
Description Pentatriacontane is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, pentatriacontane is considered to be a hydrocarbon lipid molecule. Pentatriacontane can be found in parsley, which makes pentatriacontane a potential biomarker for the consumption of this food product. The term higher alkanes is sometimes used literally as "alkanes with a higher number of carbon atoms". One definition distinguishes the higher alkanes as the n-alkanes that are solid under natural conditions .
Classyfire Subclass Alkanes
Isotope Atom Count 0.0
Molecular Complexity 301.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name pentatriacontane
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Hydrocarbons
Xlogp 18.6
Gsk 4 400 Rule False
Molecular Formula C35H72
Prediction Swissadme 0.0
Inchi Key VHQQPFLOGSTQPC-UHFFFAOYSA-N
Silicos It Class Insoluble
Fcsp3 1.0
Logs -8.407
Rotatable Bond Count 32.0
Logd 5.509
Synonyms N-pentatriacontane, Pentatriacontane (8ci)(9ci), n-pentatriacontane, pentatriacontane
Esol Class Insoluble
Compound Name Pentatriacontane
Prediction Hob Swissadme 0.0
Exact Mass 492.563
Formal Charge 0.0
Monoisotopic Mass 492.563
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 492.9
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -12.483458200000003
Inchi InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Fatty acyls