Methyl octacosanoate
PubChem CID: 41518
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| Compound Synonyms | METHYL OCTACOSANOATE, 55682-92-3, Octacosanoic acid methyl ester, Methyl montanate, Octacosanoic acid, methyl ester, EINECS 259-754-6, 82S906Z1UB, montanic acid methyl ester, DTXSID60204204, UNII-82S906Z1UB, Montanic acid, methyl ester, SCHEMBL2349831, DTXCID20126695, CHEBI:192290, MFCD00042896, AKOS015903301, Methyl octacosanoate, analytical standard, HY-141634, Octacosanoic acid methyl ester (FAME MIX), CS-0182790, NS00033366, Q27269351, 29684D9A-0749-4587-9B65-AA00AE9C4FC6, 259-754-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl octacosanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H58O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKHOYAKAFALNQD-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.9655172413793104 |
| Logs | -7.633 |
| Rotatable Bond Count | 27.0 |
| Logd | 4.857 |
| Synonyms | methyl octacosanoate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl octacosanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.444 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.8 |
| 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 | -9.251942200000002 |
| Inchi | InChI=1S/C29H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31-2/h3-28H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1487