2-Heptaprenylhydroquinone
PubChem CID: 14349229
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| Compound Synonyms | 2-Heptaprenylhydroquinone, 2-heptaprenyl-hydroquinone, CHEMBL449195 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | 14.3 |
| Molecular Formula | C41H62O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXRXQPWGBYSWOE-PYHSYOTJSA-N |
| Fcsp3 | 0.5121951219512195 |
| Logs | -3.344 |
| Rotatable Bond Count | 20.0 |
| Logd | 7.177 |
| Compound Name | 2-Heptaprenylhydroquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.475 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 586.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -11.258714813953489 |
| Inchi | InChI=1S/C41H62O2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,42-43H,9-14,16,18,20,22,24,26,28H2,1-8H3/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+ |
| Smiles | CC(=CCC/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 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 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