Octadecanoic acid, hexyl ester
PubChem CID: 77005
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| Compound Synonyms | Hexyl stearate, Hexyl octadecanoate, 3460-37-5, Stearic acid, hexyl ester, n-Hexyl stearate, Octadecanoic acid, hexyl ester, EINECS 222-406-9, AI3-31551, DTXSID8063042, WE(6:0/18:0), hexylstearat, Stearic acid, n-hexyl ester, SCHEMBL33578, DTXCID0038881, CHEBI:180073, OCTADECANOIC ACID HEXYL ESTER, LMFA07010475, NS00029694, Q63399730, 222-406-9 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCC=O)OCCCCCC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl octadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H48O2 |
| Inchi Key | SMWDEDPRQFUXNH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | hexyl stearate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octadecanoic acid, hexyl ester |
| Exact Mass | 368.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 368.6 |
| 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 |
| Inchi | InChI=1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24(25)26-23-21-8-6-4-2/h3-23H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OCCCCCC |
| 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 Hibiscus Mutabilis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042145