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Docosane

PubChem CID: 12405

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Compound Synonyms DOCOSANE, n-Docosane, 629-97-0, Dokosan, UNII-OW99Q363KO, OW99Q363KO, EINECS 211-121-5, MFCD00009348, NSC 77139, NSC-77139, PARAFOL 22-95, DTXSID7047063, CHEBI:46050, HSDB 8352, CH3-[CH2]20-CH3, Docosane, analytical standard, Heneicosane, methyl-, CH3-(CH2)20-CH3, TWT, Normal-docosane, Docosane, n-, Docosane, 99%, DTXCID5027063, HY-N9929, NSC77139, Docosane, NSC 77139, n-Docosane, LMFA11000569, STL453762, AKOS015901007, AS-56021, FD181236, DB-054364, CS-0214009, D0962, NS00010786, D95359, Q150968, ABD59C73-3CA6-4508-B950-18336DB59BE3, 211-121-5, InChI=1/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H
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 CCCCCCCCCCCCCCCCCCCCCC
Heavy Atom Count 22.0
Classyfire Class Saturated hydrocarbons
Description N-docosane, also known as ch3-[ch2]20-ch3 or dokosan, 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, N-docosane is considered to be a hydrocarbon lipid molecule. N-docosane is an alkane and waxy tasting compound and can be found in a number of food items such as lemon balm, linden, allspice, and sunflower, which makes N-docosane a potential biomarker for the consumption of these food products. N-docosane can be found primarily in saliva. 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 153.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name docosane
Prediction Hob 1.0
Class Saturated hydrocarbons
Veber Rule False
Classyfire Superclass Hydrocarbons
Xlogp 11.5
Superclass Hydrocarbons
Subclass Alkanes
Gsk 4 400 Rule False
Molecular Formula C22H46
Prediction Swissadme 0.0
Inchi Key HOWGUJZVBDQJKV-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 1.0
Logs -1.482
Rotatable Bond Count 19.0
Logd -0.284
Synonyms Docosane, Normal-docosane, CH3-[CH2]20-CH3, Dokosan, N-Docosane, decosane, docosane, n-docosane, n-docosane (c-22), n-docosane*
Esol Class Poorly soluble
Compound Name Docosane
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 310.36
Formal Charge 0.0
Monoisotopic Mass 310.36
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 310.6
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 -7.775682
Inchi InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
Smiles CCCCCCCCCCCCCCCCCCCCCC
Nring 2.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Alkanes
Np Classifier Superclass Fatty acyls

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  • 127. Outgoing r'ship FOUND_IN to/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637
  • 128. Outgoing r'ship FOUND_IN to/from Rhaponticum Repens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1670
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  • 130. Outgoing r'ship FOUND_IN to/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 131. Outgoing r'ship FOUND_IN to/from Rhus Verniciflua (Plant) Rel Props:Source_db:npass_chem_all
  • 132. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698472
  • 133. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1099120
  • 134. Outgoing r'ship FOUND_IN to/from Rosa Gallica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643794
  • 135. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.742467
  • 136. Outgoing r'ship FOUND_IN to/from Salvia Virgata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643550
  • 137. Outgoing r'ship FOUND_IN to/from Sechium Edule (Plant) Rel Props:Reference:ISBN:9788172363093
  • 138. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 139. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 140. Outgoing r'ship FOUND_IN to/from Senna Hirsuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 141. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 142. Outgoing r'ship FOUND_IN to/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.901612
  • 143. Outgoing r'ship FOUND_IN to/from Stachys Byzantina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1594
  • 144. Outgoing r'ship FOUND_IN to/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1594
  • 145. Outgoing r'ship FOUND_IN to/from Tagetes Lucida (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700485
  • 146. Outgoing r'ship FOUND_IN to/from Taxus Baccata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700371
  • 147. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682
  • 148. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699255
  • 149. Outgoing r'ship FOUND_IN to/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 150. Outgoing r'ship FOUND_IN to/from Toxicodendron Vernicifluum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 151. Outgoing r'ship FOUND_IN to/from Trianthema Portulacastrum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205523
  • 152. Outgoing r'ship FOUND_IN to/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 153. Outgoing r'ship FOUND_IN to/from Tussilago Farfara (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643595
  • 154. Outgoing r'ship FOUND_IN to/from Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644063
  • 155. Outgoing r'ship FOUND_IN to/from Vincetoxicum Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 156. Outgoing r'ship FOUND_IN to/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 157. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
  • 158. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492
  • 159. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417747
  • 160. Outgoing r'ship FOUND_IN to/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698490
  • 161. Outgoing r'ship FOUND_IN to/from Zinnia Elegans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699552
  • 162. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643807
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