13-Hydroperoxyoctadeca-9,11-dienoic acid
PubChem CID: 1426
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| Compound Synonyms | 13-Hpode, 13-hydroperoxyoctadeca-9,11-dienoic acid, 33964-75-9, DTXSID20865698, 13-hydroperoxy-11,9-octadecadienoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Other Octadecanoids |
| Deep Smiles | CCCCCCC=CC=CCCCCCCCC=O)O)))))))))))))OO |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-hydroperoxyoctadeca-9,11-dienoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Lineolic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H32O4 |
| Inchi Key | JDSRHVWSAMTSSN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | (S)-13-Hydroperoxy-9,11-octadecadienoate, 13-Hydroperoxyoctadeca-9,11-dienoate, 13-hydroperoxy-cis-9,trans-11-octadecadienoic-acid, 13-hydroperoxy-trans-9,trans-11-octadecadienoic-acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=CC=CC, COO |
| Compound Name | 13-Hydroperoxyoctadeca-9,11-dienoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 312.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20) |
| Smiles | CCCCCC(C=CC=CCCCCCCCC(=O)O)OO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Lineolic acids and derivatives |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279