4a,8a-Dimethyl-7-(propan-2-yl)octahydronaphthalen-1(2H)-one
PubChem CID: 21164
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| Compound Synonyms | DTXSID20965142, 4a,8a-Dimethyl-7-(propan-2-yl)octahydronaphthalen-1(2H)-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7R)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C15H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDVXJTYHXDVWQO-LRVUVFPRSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 4a,8a-Dimethyl-7-(propan-2-yl)octahydronaphthalen-1(2H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9436063999999993 |
| Inchi | InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14?,15?/m1/s1 |
| Smiles | CC(C)[C@@H]1CCC2(CCCC(=O)C2(C1)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients