Chemical : (1R,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexyl but-2-enoate
Casrn : 64838-58-0 |
MolName : (1R,2S,5R)-5-Methyl-2-(propan-2-yl)cyclohexyl but-2-enoate |
MolecularFormula : C14H24O2 |
Smiles : CC(C)[C@H](CC[C@@H](C)C1)[C@@H]1OC(C=CC)=O |
InChI : InChI=1S/C14H24O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h5-6,10-13H,7-9H2,1-4H3/t11-,12-,13+/m0/s1 |
InChIK : DNVICYQGCINFSQ-RWMBFGLXSA-N |
CanonicalSyTyLFy : ece875c8e6e98ccd |
TotalMolweight : 224.343 |
Molweight : 224.343 |
MonoisotopicMass : 224.17763 |
CLogP : 3.5524 |
CLogS : -3.223 |
H Acceptors : 2 |
TotalSurfaceArea : 194.57 |
Relative PSA : 0.11841 |
PolarSurfaceArea : 26.3 |
Druglikeness : -26.789 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.36032 |
Molecular Complexity : 0.63297 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 3 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |