Hexadecanoic acid, hexyl ester
PubChem CID: 162505
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| Compound Synonyms | Hexyl palmitate, hexyl hexadecanoate, 42232-25-7, Hexadecanoic acid, hexyl ester, EINECS 255-723-6, AI3-30711, DTXSID4068373, WE(6:0/16:0), HEXADECANOIC ACID HEXYL ESTER, HJ6R3S9A6H, SCHEMBL81331, DTXCID3040069, CHEBI:196300, LMFA07010472, NS00031135, Q63408906, 255-723-6 |
|---|---|
| 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 | CCCCCCCCCCCCCCCC=O)OCCCCCC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl hexadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H44O2 |
| Inchi Key | IOVYZELOJXWQKD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | hexyl hexadecanoate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexadecanoic acid, hexyl ester |
| 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 |
| Inchi | InChI=1S/C22H44O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h3-21H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(=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 Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637