9-Hydroxy-dodecanoic acid
PubChem CID: 5312744
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| Compound Synonyms | 9-hydroxydodecanoic acid, 9-hydroxylauric acid, 9-hydroxy-dodecanoic acid, (omega-3)-hydroxylauric acid, CHEBI:167568, 68490-89-1, LMFA01050167, 9-Hydroxy-dodecanoate, SCHEMBL1881322, CHEMBL4288021 |
|---|---|
| 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 | CCCCCCCCCCCC=O)O)))))))))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Classyfire Subclass | Medium-chain hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 157.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxydodecanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O3 |
| Inchi Key | XKNUGGWMUJBFJT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 9-hydroxydodecanoic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 9-Hydroxy-dodecanoic acid |
| Exact Mass | 216.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H24O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15) |
| Smiles | CCCC(CCCCCCCC(=O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Blepharis Scindica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114