Chemical : (2-Methylbut-2-en-1-yl)benzene
Casrn : 40296-93-3 |
MolName : (2-Methylbut-2-en-1-yl)benzene |
MolecularFormula : C11H14 |
Smiles : CC=C(C)Cc1ccccc1 |
InChI : InChI=1S/C11H14/c1-3-10(2)9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3 |
InChIK : VLZGGACCCNKJOG-UHFFFAOYSA-N |
CanonicalSyTyLFy : d0ab244c235962d4 |
TotalMolweight : 146.232 |
Molweight : 146.232 |
MonoisotopicMass : 146.10955 |
CLogP : 3.6821 |
CLogS : -2.555 |
TotalSurfaceArea : 136.25 |
Druglikeness : -4.2817 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.72727 |
Molecula Flexibility : 0.60603 |
Molecular Complexity : 0.59915 |
Fragments : 1 |
Non HAtoms : 11 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |