20-Methylhenicosanoic acid
PubChem CID: 5282603
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isobehenic acid, 20-methylhenicosanoic acid, 20-methyl-henicosanoic acid, 20-methyl-heneicosanoic acid, 20-methylheneicosanoic acid, SCHEMBL2803079, CHEBI:84901, LMFA01020019, Q27158165 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCC=O)O))))))))))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Fatty acyls |
| Description | Isobehenic acid, also known as isobehenate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, isobehenic acid is considered to be a fatty acid lipid molecule. Isobehenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Isobehenic acid can be found in corn, which makes isobehenic acid a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 20-methylhenicosanoic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJVKLVGLKNGYGQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9545454545454546 |
| Rotatable Bond Count | 19.0 |
| Synonyms | isobehenic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 20-Methylhenicosanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 340.6 |
| 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 | -7.048070400000002 |
| Inchi | InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24) |
| Smiles | CC(C)CCCCCCCCCCCCCCCCCCC(=O)O |
| 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 Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all