3,3-Dimethyl-1,5-bis(2-methylpropyl)bicyclo[3.1.0]hexane-2,4-dione
PubChem CID: 5316846
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| Compound Synonyms | 1,5-Di-isobutyl-3,3-dimethyl[3,1,0]cyclohexadione, CHEBI:228942, 3,3-dimethyl-1,5-bis(2-methylpropyl)bicyclo[3.1.0]hexane-2,4-dione |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | KJAYCZWTDKBKOL-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | 3,3-Dimethyl-1,5-bis(2-methylpropyl)bicyclo[3.1.0]hexane-2,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.193 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 250.38 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3-dimethyl-1,5-bis(2-methylpropyl)bicyclo[3.1.0]hexane-2,4-dione |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.5097683999999987 |
| Inchi | InChI=1S/C16H26O2/c1-10(2)7-15-9-16(15,8-11(3)4)13(18)14(5,6)12(15)17/h10-11H,7-9H2,1-6H3 |
| Smiles | CC(C)CC12CC1(C(=O)C(C2=O)(C)C)CC(C)C |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C16H26O2 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients