(4S,5S)-3,3,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohexan-1-one
PubChem CID: 135390877
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5S)-3,3,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohexan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LFINYQLDKKVZCA-FSRQASEOSA-N |
| Fcsp3 | 0.6923076923076923 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (4S,5S)-3,3,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohexan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1964661999999997 |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3/b6-5+/t9-,12+/m0/s1 |
| Smiles | C[C@H]1CC(=O)CC([C@@H]1/C=C/C(=O)C)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jacaranda Caucana (Plant) Rel Props:Source_db:cmaup_ingredients