Hexadecyl butyrate
PubChem CID: 522033
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| Compound Synonyms | Hexadecyl butyrate, hexadecyl butanoate, cetyl butyrate, Butanoic acid, hexadecyl ester, 6221-99-4, n-Hexadecyl butyrate, K61DJ5AI3N, UNII-K61DJ5AI3N, Butyric acid, hexadecyl ester, WE(16:0/4:0), Hexadecyl butyrate #, SCHEMBL334051, DTXSID10334828, CHEBI:179719, NJVKAQGGBANCKG-UHFFFAOYSA-N, LMFA07010428, Q27896020 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCOC=O)CCC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexadecyl butanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H40O2 |
| Inchi Key | NJVKAQGGBANCKG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 18.0 |
| Synonyms | butyric acid hexadecyl ester |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexadecyl butyrate |
| Exact Mass | 312.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.5 |
| 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/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20(21)18-4-2/h3-19H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCOC(=O)CCC |
| 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 Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1773