3,3-bis(3-methylbut-2-enyl)-2H-naphthalene-1,4-dione
PubChem CID: 15063342
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| Compound Synonyms | CHEMBL521598 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3-bis(3-methylbut-2-enyl)-2H-naphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKLWDNYMOAFRTG-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.936 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.152 |
| Compound Name | 3,3-bis(3-methylbut-2-enyl)-2H-naphthalene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6962601818181815 |
| Inchi | InChI=1S/C20H24O2/c1-14(2)9-11-20(12-10-15(3)4)13-18(21)16-7-5-6-8-17(16)19(20)22/h5-10H,11-13H2,1-4H3 |
| Smiles | CC(=CCC1(CC(=O)C2=CC=CC=C2C1=O)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicentra Formosa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhynchosia Rufescens (Plant) Rel Props:Source_db:npass_chem_all