Chemical : (2,4-Dimethylpentyl)benzene
Casrn : 54518-00-2 |
MolName : (2,4-Dimethylpentyl)benzene |
MolecularFormula : C13H20 |
Smiles : CC(C)CC(C)Cc1ccccc1 |
InChI : InChI=1S/C13H20/c1-11(2)9-12(3)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/t12-/m0/s1 |
InChIK : QXXSGHXNHITGDL-LBPRGKRZSA-N |
CanonicalSyTyLFy : 60ae82de76d7d96f |
TotalMolweight : 176.302 |
Molweight : 176.302 |
MonoisotopicMass : 176.1565 |
CLogP : 4.2189 |
CLogS : -3.249 |
TotalSurfaceArea : 162.56 |
Druglikeness : -3.0806 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.68099 |
Molecular Complexity : 0.53648 |
Fragments : 1 |
Non HAtoms : 13 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |