Chemical : (1S,4S)-4-Methyl-2-oxocyclohexyl acetate
Casrn : 61592-58-3 |
MolName : (1S,4S)-4-Methyl-2-oxocyclohexyl acetate |
MolecularFormula : C9H14O3 |
Smiles : C[C@@H](CC[C@@H]1OC(C)=O)CC1=O |
InChI : InChI=1S/C9H14O3/c1-6-3-4-9(8(11)5-6)12-7(2)10/h6,9H,3-5H2,1-2H3/t6-,9+/m1/s1 |
InChIK : QCDAVMQZRBWDDO-MUWHJKNJSA-N |
CanonicalSyTyLFy : af90b9d3ee70250a |
TotalMolweight : 170.207 |
Molweight : 170.207 |
MonoisotopicMass : 170.094295 |
CLogP : 1.2454 |
CLogS : -1.973 |
H Acceptors : 3 |
TotalSurfaceArea : 136.3 |
Relative PSA : 0.26471 |
PolarSurfaceArea : 43.37 |
Druglikeness : -3.3979 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.23352 |
Molecular Complexity : 0.64864 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |