Chemical : (1R,2R)-2-Methylcyclohex-3-ene-1-carbaldehyde
Casrn : 766-48-3 |
MolName : (1R,2R)-2-Methylcyclohex-3-ene-1-carbaldehyde |
MolecularFormula : C8H12O |
Smiles : C[C@@H]1C=CCC[C@H]1C=O |
InChI : InChI=1S/C8H12O/c1-7-4-2-3-5-8(7)6-9/h2,4,6-8H,3,5H2,1H3/t7-,8+/m1/s1 |
InChIK : OZZQRADTCITSML-SFYZADRCSA-N |
CanonicalSyTyLFy : d8e3a125b9c19217 |
TotalMolweight : 124.182 |
Molweight : 124.182 |
MonoisotopicMass : 124.088815 |
CLogP : 1.1762 |
CLogS : -1.95 |
H Acceptors : 1 |
TotalSurfaceArea : 110.82 |
Relative PSA : 0.11767 |
PolarSurfaceArea : 17.07 |
Druglikeness : -7.9014 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.37516 |
Molecular Complexity : 0.69315 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |