18-Hydroxyoctadec-9-enoic acid
PubChem CID: 6365155
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| Compound Synonyms | 18-Hydroxy-9-octadecenoic acid, 3329-38-2, 18-hydroxyoctadec-9-enoic acid, 9-Octadecenoic acid, 18-hydroxy-, SCHEMBL561758, 18-hydroxyoctadec-9-enoicacid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | OCCCCCCCC/C=C/CCCCCCCC=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-18-hydroxyoctadec-9-enoic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H34O3 |
| Inchi Key | LQUHZVLTTWMBTO-OWOJBTEDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | 18-hydroxyoctadec-9-enoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC(=O)O, CO |
| Compound Name | 18-Hydroxyoctadec-9-enoic acid |
| Exact Mass | 298.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.5 |
| Gi Absorption | True |
| 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/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/b2-1+ |
| Smiles | C(CCCCO)CCC/C=C/CCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16659124 - 2. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16417304