Methyl margarate
PubChem CID: 15609
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| Compound Synonyms | METHYL HEPTADECANOATE, 1731-92-6, Methyl margarate, Heptadecanoic acid, methyl ester, Margaric acid methyl ester, Heptadecanoic acid methyl ester, 41PZK7H0KL, MFCD00009001, EINECS 217-055-3, NSC 97364, NSC-97364, AI3-36453, DTXSID3061924, n-Heptadecanoic acid methyl ester, WE(1:0/17:0), methylheptadecanoate, UNII-41PZK7H0KL, Heptadecanoic acid,methyl ester, Heptadecanoic acid-methyl ester, formyl heptadecanoate, Heptadecanoic Acid Methyl Ester,(S), Methyl heptadecanoate, 95%, Methyl heptadecanoate, 99%, SCHEMBL346760, Methyl heptadecanoate, >=99%, DTXCID1035525, Methyl heptadecanoate (Standard), MSK1815, CHEBI:136920, ALBB-025070, HY-W004290R, NSC97364, LMFA07010473, AKOS015903907, 1ST1815, CS-W004290, HY-W004290, AS-49344, DA-65390, Methyl heptadecanoate, analytical standard, SY038301, H0566, NS00025676, H10839, Methyl heptadecanoate, purum, >=95.0% (GC), B6629AC7-DDCA-4BCF-AFB1-744D9D2EE8F5, Q24735110, Methyl heptadecanoate, certified reference material, TraceCERT(R), 217-055-3 |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCCC=O)OC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl heptadecanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUEBIMLTDXKIPR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9444444444444444 |
| Logs | -6.808 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.32 |
| Synonyms | methyl ester of heptadecanoic acid, methyl heptadecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl margarate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 284.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.468100799999999 |
| Inchi | InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
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