Chemical : (1-Methyl-2-octylcyclopropyl)benzene
Casrn : 651301-56-3 |
MolName : (1-Methyl-2-octylcyclopropyl)benzene |
MolecularFormula : C18H28 |
Smiles : CCCCCCCCC(C1)C1(C)c1ccccc1 |
InChI : InChI=1S/C18H28/c1-3-4-5-6-7-9-14-17-15-18(17,2)16-12-10-8-11-13-16/h8,10-13,17H,3-7,9,14-15H2,1-2H3 |
InChIK : CQQPZPGCSKUPPY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 142defac47413649 |
TotalMolweight : 244.42 |
Molweight : 244.42 |
MonoisotopicMass : 244.2191 |
CLogP : 5.9925 |
CLogS : -4.912 |
TotalSurfaceArea : 217.27 |
Druglikeness : -18.019 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.77778 |
Molecula Flexibility : 0.51176 |
Molecular Complexity : 0.62953 |
Fragments : 1 |
Non HAtoms : 18 |
StereoCenters : 2 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |