2-Octaprenylhydroquinone
PubChem CID: 5960433
Connections displayed (default: 10).
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| Compound Synonyms | 2-Octaprenylhydroquinone, 2-octaprenyl-hydroquinone, 2-octaprenylbenzene-1,4-diol, CHEMBL502595, 6-all trans-octaprenyl-1,4-benzoquinol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]benzene-1,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 16.1 |
| Molecular Formula | C46H70O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFUXBANISHMTPU-LQOKPSQISA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.378 |
| Rotatable Bond Count | 23.0 |
| Logd | 7.759 |
| Compound Name | 2-Octaprenylhydroquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.538 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.538 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 655.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -12.6440968 |
| Inchi | InChI=1S/C46H70O2/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,47-48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/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)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 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