Amyl oleate
PubChem CID: 5354230
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| Compound Synonyms | Amyl oleate, Pentyl oleate, 142-57-4, Oleic acid, amyl ester, pentyl (Z)-octadec-9-enoate, Amyl 9-octadecenoate, Oleic acid, pentyl ester, 9-Octadecenoic acid (Z)-, pentyl ester, EINECS 205-544-4, AI3-00417, Pentyl (9Z)-9-octadecenoate, SCHEMBL506533, NSC3895, DTXSID401310107, 58930-03-3, NSC 3895, NSC-3895, NSC152071, NSC-152071, 9-Octadecenoic acid, (Z)-, pentyl ester, DB-255933, NS00041467 |
|---|---|
| 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 | CCCCCCCC/C=CCCCCCCCC=O)OCCCCC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl (Z)-octadec-9-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H44O2 |
| Inchi Key | YEUKJHYLBPPSQJ-SEYXRHQNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | pentyloleate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Amyl oleate |
| Exact Mass | 352.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 352.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22-20-6-4-2/h12-13H,3-11,14-22H2,1-2H3/b13-12- |
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| 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