2-(3-Methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione
PubChem CID: 5320004
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | True |
| Molecular Formula | C15H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWIWSAPEOCRNMD-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2-(3-Methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 228.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.343880670588235 |
| Inchi | InChI=1S/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11H,8-9H2,1-2H3 |
| Smiles | CC(=CCC1CC(=O)C2=CC=CC=C2C1=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients