3,7-Dihydroxy-2,5-diundecylnaphthoquinone
PubChem CID: 11283406
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| Compound Synonyms | 3,7-Dihydroxy-2,5-diundecylnaphthoquinone, CHEMBL463077 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6-dihydroxy-3,8-di(undecyl)naphthalene-1,2-dione |
| Prediction Hob | 0.0 |
| Xlogp | 11.8 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAENWDLYFFETCQ-UHFFFAOYSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.845 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.988 |
| Compound Name | 3,7-Dihydroxy-2,5-diundecylnaphthoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.201070933333336 |
| Inchi | InChI=1S/C32H50O4/c1-3-5-7-9-11-13-15-17-19-21-25-23-26(33)24-28-29(25)32(36)31(35)27(30(28)34)22-20-18-16-14-12-10-8-6-4-2/h23-24,33-34H,3-22H2,1-2H3 |
| Smiles | CCCCCCCCCCCC1=C2C(=CC(=C1)O)C(=C(C(=O)C2=O)CCCCCCCCCCC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients