Chemical : (2,2-Dimethyl-3-propylcyclopropyl)acetaldehyde
Casrn : 62603-52-5 |
MolName : (2,2-Dimethyl-3-propylcyclopropyl)acetaldehyde |
MolecularFormula : C10H18O |
Smiles : CCCC1C(C)(C)C1CC=O |
InChI : InChI=1S/C10H18O/c1-4-5-8-9(6-7-11)10(8,2)3/h7-9H,4-6H2,1-3H3 |
InChIK : DJSOHZQZUWBKOA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3a251236153ce156 |
TotalMolweight : 154.252 |
Molweight : 154.252 |
MonoisotopicMass : 154.135765 |
CLogP : 2.3896 |
CLogS : -2.515 |
H Acceptors : 1 |
TotalSurfaceArea : 133.01 |
Relative PSA : 0.098038 |
PolarSurfaceArea : 17.07 |
Druglikeness : -7.27 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.72727 |
Molecula Flexibility : 0.62065 |
Molecular Complexity : 0.67346 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |