11-Phenoxyundecanoic acid
PubChem CID: 81597
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| Compound Synonyms | 11-Phenoxyundecanoic acid, 7170-44-7, Undecanoic acid, 11-phenoxy-, EINECS 230-520-5, DTXSID70221922, NSC 408534, Undecanoic acid,11-phenoxy-, NSC408534, 11-phenoxy undecanoic acid, 11-phenoxy-undecanoic acid, SCHEMBL503552, DTXCID00144413, 11-Phenoxyundecanoic acid, 97%, AKOS015893929, NSC-408534, DA-03323, NS00037276, 230-520-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Carbocyclic fatty acids |
| Deep Smiles | OC=O)CCCCCCCCCCOcccccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-phenoxyundecanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FRSQLPPSRJNREN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 11-phenoxy-undecanoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, cOC |
| Compound Name | 11-Phenoxyundecanoic acid |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O3/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19) |
| Smiles | C1=CC=C(C=C1)OCCCCCCCCCCC(=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 Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975