3-Methylpentacosane
PubChem CID: 189001
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| Compound Synonyms | 3-Methylpentacosane, 6902-54-1, Pentacosane, 3-methyl-, xi-3-Methylpentacosane, Pentacosane, 3-methyl, 3-Methyl-n-pentacosane, DTXSID60988774, LMFA11000402 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCC))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | Isolated from hop oil (Humulus lupulus) and orange oil (Citrus sinensis). xi-3-Methylpentacosane is found in alcoholic beverages and citrus. |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 232.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentacosane |
| Class | Alkanes |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 14.0 |
| Superclass | Hydrocarbons |
| Subclass | Acyclic alkanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H54 |
| Inchi Key | VNSJCJLDAGMPAO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | 3-methylpentacosane |
| Substituent Name | Acyclic alkane, Aliphatic acyclic compound |
| Esol Class | Poorly soluble |
| Compound Name | 3-Methylpentacosane |
| Kingdom | Organic compounds |
| Exact Mass | 366.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.423 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 366.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCC(C)CC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Branched alkanes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Intermedia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700043