Pentyl linoleate
PubChem CID: 87133450
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| Compound Synonyms | pentyl linoleate, Pentyl linolate, Linoleic acid, pentyl ester, SCHEMBL618953, RWSPHQOPNBVTAO-UTJQPWESSA-N, Pentyl (Z,Z)-9,12-octadecadienoate, Pentyl cis,cis-9,12-octadecadienoate, 9,12-Octadecadienoic acid (Z,Z)-, pentyl ester, 9,12-Octadecadienoic acid (9Z,12Z)-, pentyl ester |
|---|---|
| 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 | CCCCC/C=CC/C=CCCCCCCCC=O)OCCCCC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentyl (9Z,12Z)-octadeca-9,12-dienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H42O2 |
| Inchi Key | RWSPHQOPNBVTAO-UTJQPWESSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | pentyl linoleate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | Pentyl linoleate |
| Exact Mass | 350.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 350.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H42O2/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/h9-10,12-13H,3-8,11,14-22H2,1-2H3/b10-9-,13-12- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| 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