Octacosane
PubChem CID: 12408
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| Compound Synonyms | OCTACOSANE, n-Octacosane, 630-02-4, Octacosane, n-, CCRIS 680, UNII-VFF49836P8, VFF49836P8, NSC 5549, NSC-5549, EINECS 211-125-7, MFCD00009355, AI3-52615, DTXSID6058639, CHEBI:32943, HSDB 8358, CH3-[CH2]26-CH3, n-Octacosane 1000 microg/mL in Methanol, Octacosane 1000 microg/mL in Dichloromethane, NSC 5549, n-Octacosane, Octacosane, analytical standard, CH3-(CH2)26-CH3, n-Octcosane, Octacosane, 99%, DTXCID4032326, NSC5549, LMFA11000580, STL453125, AKOS015902504, HY-W272217, DB-054367, CS-0317451, NS00010789, O0002, D91782, Q3348776, E66BE919-93E8-4101-AB46-9612FE796394, 211-125-7 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | Octacosane, also known as ch3-[ch2]26-ch3, 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, octacosane is considered to be a hydrocarbon lipid molecule. Octacosane can be found in a number of food items such as peach, linden, apple, and carrot, which makes octacosane a potential biomarker for the consumption of these food products. Octacosane 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 | 218.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octacosane |
| Prediction Hob | 0.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 14.8 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H58 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYURHZPYMFLWSH-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 1.0 |
| Logs | -7.971 |
| Rotatable Bond Count | 25.0 |
| Logd | 5.188 |
| Synonyms | N-octacosane, CH3-[CH2]26-CH3, N-Octacosane, n-octacosane, octacosane, octacosane (c28), octacosane*, octacosane, n |
| Esol Class | Poorly soluble |
| Compound Name | Octacosane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.454 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.454 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 394.8 |
| 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 | -9.9489864 |
| Inchi | InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCC |
| 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 |
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