5-Pentacosenylresorcinol
PubChem CID: 122421239
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| Compound Synonyms | 5-Pentacosenylresorcinol, 5-((E)-pentacos-1-enyl)benzene-1,3-diol, 5-[(E)-pentacos-1-enyl]benzene-1,3-diol, SCHEMBL17938820, SCHEMBL17938822 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Description | 5-pentacosenylresorcinol is a member of the class of compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-pentacosenylresorcinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-pentacosenylresorcinol can be found in breakfast cereal and common wheat, which makes 5-pentacosenylresorcinol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-pentacos-1-enyl]benzene-1,3-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 14.0 |
| Is Pains | False |
| Molecular Formula | C31H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VURYBPDWGJKISB-OCOZRVBESA-N |
| Fcsp3 | 0.7419354838709677 |
| Rotatable Bond Count | 23.0 |
| Compound Name | 5-Pentacosenylresorcinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.412 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 458.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 458.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.139825654545454 |
| Inchi | InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h24-28,32-33H,2-23H2,1H3/b25-24+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCC/C=C/C1=CC(=CC(=C1)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients