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Dotriacontane

PubChem CID: 11008

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Compound Synonyms DOTRIACONTANE, 544-85-4, n-Dotriacontane, Bicetyl, NSC 6361, EINECS 208-881-5, UNII-7KSV90RN23, MFCD00009411, BRN 1783260, 7KSV90RN23, AI3-52367, NSC-6361, DTXSID5052202, CHEBI:36020, HSDB 8362, 4-01-00-00595 (Beilstein Handbook Reference), n-Dotriacontane 100 microg/mL in n-Hexane, CH3-(CH2)30-CH3, CH3-[CH2]30-CH3, DICETYL, Dotriacontane, Bicetyl, NSC 6361, n-Dotriacontane, Lacceran, Dotriacontane, n-, Dotriacontane, 97%, WLN: 32H, DTXCID7030773, NSC6361, Dotriacontane, analytical standard, HY-N9600, LMFA11000570, N-C-32, AKOS015903563, AS-10468, FD176905, SY012852, DB-052589, CS-0201505, D0998, NS00010777, D89756, M01641, Q151123, B8926297-132A-4B5D-B9C2-294F3F006246, 208-881-5
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 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Heavy Atom Count 32.0
Classyfire Class Saturated hydrocarbons
Description Constituent of Mentha aquatica (water mint). Dotriacontane is found in many foods, some of which are papaya, coconut, garden tomato (variety), and tea.
Classyfire Subclass Alkanes
Isotope Atom Count 0.0
Molecular Complexity 264.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name dotriacontane
Prediction Hob 0.0
Class Saturated hydrocarbons
Veber Rule False
Classyfire Superclass Hydrocarbons
Xlogp 16.9
Superclass Hydrocarbons
Subclass Alkanes
Gsk 4 400 Rule False
Molecular Formula C32H66
Prediction Swissadme 0.0
Inchi Key QHMGJGNTMQDRQA-UHFFFAOYSA-N
Silicos It Class Insoluble
Fcsp3 1.0
Logs -8.221
Rotatable Bond Count 29.0
State Solid
Logd 5.371
Synonyms Bicetyl, CH3-[CH2]30-CH3, Dicetyl, Lacceran, N-dotriacontane, N-Dotriacontane, dotriacontane, dotriacontane (c32), n-dotriacontane
Esol Class Insoluble
Compound Name Dotriacontane
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 450.516
Formal Charge 0.0
Monoisotopic Mass 450.516
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 450.9
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 -11.399956000000003
Inchi InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
Smiles CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Alkanes
Np Classifier Superclass Fatty acyls