Methyl isostearate
PubChem CID: 110444
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| Compound Synonyms | Methyl isostearate, Methyl 16-methylheptadecanoate, 5129-61-3, 16-Methylheptadecanoic acid methyl ester, 68517-10-2, Heptadecanoic acid, 16-methyl-, methyl ester, 2B9VP4H2JC, 16-METHYLHEPTADECANOICACIDMETHYLESTER, Isooctadecanoic acid,methyl ester, Isooctadecanoic acid, methyl ester, EC 614-560-4, Methyl isooctadecanoate, 16-Methylheptadecanoic acid-methyl ester, UNII-2B9VP4H2JC, Methyl 16-methylheptadecanoat, SCHEMBL8601185, DTXSID401027738, FAA12961, HY-W774974, NS00003741, Q63409252, Heptadecanoic acid, 16-methyl-, methyl ester, Methyl 16-methylheptadecanoate |
|---|---|
| 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 | COC=O)CCCCCCCCCCCCCCCC)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 16-methylheptadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H38O2 |
| Inchi Key | KDQIFKKWPMBNOH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | methyl isostearate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Methyl isostearate |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3 |
| Smiles | CC(C)CCCCCCCCCCCCCCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Orthosiphon Thymiflorus (Plant) Rel Props:Reference:ISBN:9770972795006