16-Methyloctadecanoic acid
PubChem CID: 5282601
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| Compound Synonyms | 16-methyloctadecanoic acid, Methyl stearic acid, 17001-28-4, Anteisononadecanoic acid, Lunac MS-A, (+/-)-16-Methyloctadecanoic acid, 16-methyl-octadecanoic acid, Octadecanoic acid, 16-methyl-, UNII-Y74U21VL6S, 16-Methyloctadecanoic acid, (+/-)-, (+)-16-methyl stearic acid, Y74U21VL6S, 16-methylstearic acid, 16-METHYLOCTADECANOICACID, CHEBI:84875, DTXSID40937725, 16-Methylstearate, Anteisononadecanoate, XI-16-methyloctadecanoate, SCHEMBL346960, xi-16-Methyloctadecanoic acid, PCGKIWPTIJPQHI-UHFFFAOYSA-N, DTXCID701366278, METHYL STEARIC ACID [INCI], LMFA01020016, AKOS040753031, PD165919, HY-165871, Q27158142 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCC=O)O))))))))))))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Description | Occurs in butterfat and Baltic salmon. xi-16-Methyloctadecanoic acid is found in milk and milk products and fishes. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-methyloctadecanoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H38O2 |
| Inchi Key | PCGKIWPTIJPQHI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | 16-Methylstearic acid, Anteisononadecanoic acid, 16-Methylstearate, Anteisononadecanoate, XI-16-methyloctadecanoate, methyl stearic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 16-Methyloctadecanoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 298.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 298.5 |
| Gi Absorption | True |
| 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/C19H38O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21) |
| Smiles | CCC(C)CCCCCCCCCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Reference:ISBN:9788185042145