5-Tricosyl-1,3-benzenediol
PubChem CID: 155462
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| Compound Synonyms | 5-Tricosyl-1,3-benzenediol, 70110-60-0, 5-tricosylbenzene-1,3-diol, 5-N-Tricosylresorcinol, 5-Tricosylresorcinol, 1,3-Benzenediol, 5-tricosyl-, 6AS8F6H2BV, 1,3-Dihydroxy-5-tricosylbenzene, CHEBI:145969, DTXSID10220398, 1,3-dihydroxy-5-n-tricosylbenzene, 5-Tricosyl-1,3-benzenediol, 1,3-Dihydroxy-5-tricosylbenzene, 5-Tricosylresorcinol, UNII-6AS8F6H2BV, CHEMBL1795557, SCHEMBL16432840, DTXCID10142889, HY-N2687, VCA11060, LMPK15030006, AKOS022184706, FS-8974, 5-Tricosylresorcinol, analytical standard, DA-60485, PD126656, CS-0023131, NS00076984, B0005-149220, 663-999-8 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Description | Constituent of cereal grains. 5-Tricosyl-1,3-benzenediol is found in many foods, some of which are barley, corn, wheat bread, and pasta. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-tricosylbenzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 13.4 |
| Molecular Formula | C29H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHTBGMREZYLZQD-UHFFFAOYSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.675 |
| Rotatable Bond Count | 22.0 |
| Logd | 5.041 |
| Synonyms | 1,3-benzenediol, 5-tricosyl-, 5-Tricosylresorcinol |
| Compound Name | 5-Tricosyl-1,3-benzenediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 432.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.643570406451614 |
| Inchi | InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Triticum Durum (Plant) Rel Props:Source_db:npass_chem_all