9-Octadecenoic acid (9Z)-, hexyl ester
PubChem CID: 88466
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| Compound Synonyms | hexyl octadec-9-enoate, 9-Octadecenoic acid (9Z)-, hexyl ester, 20290-84-0, DTXSID9066590, EINECS 243-692-1, hexyl (Z)-oleate, DTXCID1036250, FIENEGBWDWHXGG-UHFFFAOYSA-N, NS00021820 |
|---|---|
| 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 | CCCCCCCCC=CCCCCCCCC=O)OCCCCCC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexyl octadec-9-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H46O2 |
| Inchi Key | FIENEGBWDWHXGG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 21.0 |
| Synonyms | (z)-9-octadecenoic acid hexyl ester |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, COC(C)=O |
| Compound Name | 9-Octadecenoic acid (9Z)-, hexyl ester |
| Exact Mass | 366.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 366.6 |
| 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/C24H46O2/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/h13-14H,3-12,15-23H2,1-2H3 |
| Smiles | CCCCCCCCC=CCCCCCCCC(=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 Prunella Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644102