Chemical : (2E)-4-{[(13Z)-Docos-13-enoyl]oxy}but-2-en-1-yl benzoate
Casrn : 59916-32-4 |
MolName : (2E)-4-{[(13Z)-Docos-13-enoyl]oxy}but-2-en-1-yl benzoate |
MolecularFormula : C33H52O4 |
Smiles : CCCCCCCC/C=C\CCCCCCCCCCCC(OC/C=C/COC(c1ccccc1)=O)=O |
InChI : InChI=1S/C33H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-32(34)36-29-24-25-30-37-33(35)31-26-21-20-22-27-31/h9-10,20-22,24-27H,2-8,11-19,23,28-30H2,1H3 |
InChIK : CKQNPQQNTRUKBM-UHFFFAOYSA-N |
CanonicalSyTyLFy : 336fcff3f29b03ca |
TotalMolweight : 512.772 |
Molweight : 512.772 |
MonoisotopicMass : 512.38656 |
CLogP : 11.029 |
CLogS : -7.444 |
H Acceptors : 4 |
TotalSurfaceArea : 469.22 |
Relative PSA : 0.098206 |
PolarSurfaceArea : 52.6 |
Druglikeness : -30.264 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.89189 |
Molecula Flexibility : 0.56079 |
Molecular Complexity : 0.57248 |
Fragments : 1 |
Non HAtoms : 37 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 26 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 23 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |