(4R)-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
PubChem CID: 13146048
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| Compound Synonyms | CHEMBL458254 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C13H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLYOGKJJENFVJN-FYJFLYSWSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.188 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.275 |
| Compound Name | (4R)-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9823669999999995 |
| Inchi | InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3/b6-5+/t12-/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@H]1/C=C/C(=O)C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all