Chemical : (1,3,4-Trimethyl-2-oxocyclopent-3-en-1-yl)methyl acetate
Casrn : 89524-96-9 |
MolName : (1,3,4-Trimethyl-2-oxocyclopent-3-en-1-yl)methyl acetate |
MolecularFormula : C11H16O3 |
Smiles : CC(COC(C)=O)(CC(C)=C1C)C1=O |
InChI : InChI=1S/C11H16O3/c1-7-5-11(4,6-14-9(3)12)10(13)8(7)2/h5-6H2,1-4H3/t11-/m1/s1 |
InChIK : BLEDLUIEWKUSRG-LLVKDONJSA-N |
CanonicalSyTyLFy : bbd87ce32361b57c |
TotalMolweight : 196.245 |
Molweight : 196.245 |
MonoisotopicMass : 196.109945 |
CLogP : 1.7653 |
CLogS : -1.792 |
H Acceptors : 3 |
TotalSurfaceArea : 155.39 |
Relative PSA : 0.23219 |
PolarSurfaceArea : 43.37 |
Druglikeness : -0.67559 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.42818 |
Molecular Complexity : 0.70997 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |