2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]benzene-1,4-diol
PubChem CID: 5353837
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| Compound Synonyms | 119980-00-6, 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]benzene-1,4-diol, 2-Hexaprenylhydroquinone, 3-hexaprenyl-4-hydroxyphenol, 2-((2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl)benzene-1,4-diol, 2-hexaprenyl-hydroquinone, CHEMBL460440, 1,4-Benzenediol, 2-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaen-1-yl)-, NSC693182, NSC-693182 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]benzene-1,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 12.4 |
| Molecular Formula | C36H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYXOFGKCNHUEPR-LAAQXVIISA-N |
| Fcsp3 | 0.5 |
| Logs | -1.109 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.168 |
| Compound Name | 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]benzene-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 518.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -9.87616330526316 |
| Inchi | InChI=1S/C36H54O2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37)25-26-36(34)38/h13,15,17,19,21,23,25-27,37-38H,8-12,14,16,18,20,22,24H2,1-7H3/b29-15+,30-17+,31-19+,32-21+,33-23+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)O)O)/C)/C)/C)/C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Latifolia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Populus Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all