Chemical : (2,5,5,8a-Tetramethyldecahydronaphthalen-1-yl)acetaldehyde
Casrn : 53779-39-8 |
MolName : (2,5,5,8a-Tetramethyldecahydronaphthalen-1-yl)acetaldehyde |
MolecularFormula : C16H28O |
Smiles : CC(CC1)C(CC=O)C2(C)C1C(C)(C)CCC2 |
InChI : InChI=1S/C16H28O/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h11-14H,5-10H2,1-4H3 |
InChIK : MJUCEVOCSCWXCJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : a21de326c06d76e5 |
TotalMolweight : 236.397 |
Molweight : 236.397 |
MonoisotopicMass : 236.214015 |
CLogP : 3.7677 |
CLogS : -3.908 |
H Acceptors : 1 |
TotalSurfaceArea : 195.96 |
Relative PSA : 0.066544 |
PolarSurfaceArea : 17.07 |
Druglikeness : -7.1865 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.47059 |
Molecula Flexibility : 0.44599 |
Molecular Complexity : 0.73783 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 15 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |