Chemical : (2E,4E)-5-[6,6-Dimethyl-2-(~2~H_3_)methyl(3,3-~2~H_2_)cyclohex-1-en-1-yl]-3-methylpenta-2,4-dienal
Casrn : 1185244-72-7 |
MolName : (2E,4E)-5-[6,6-Dimethyl-2-(~2~H_3_)methyl(3,3-~2~H_2_)cyclohex-1-en-1-yl]-3-methylpenta-2,4-dienal |
MolecularFormula : C15H17OD5 |
Smiles : [2H]C([2H])([2H])C(C([2H])([2H])CCC1(C)C)=C1/C=C/C(/C)=C/C=O |
InChI : InChI=1S/C15H22O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,11H,5-6,10H2,1-4H3/i2D3,6D2 |
InChIK : OPSSCPNCFKJCFR-QKLSXCJMSA-N |
CanonicalSyTyLFy : bc75a8f60469c44f |
TotalMolweight : 223.369 |
Molweight : 223.369 |
MonoisotopicMass : 223.19794 |
CLogP : 4.0384 |
CLogS : -2.963 |
H Acceptors : 1 |
TotalSurfaceArea : 194.4 |
Relative PSA : 0.067078 |
PolarSurfaceArea : 17.07 |
Druglikeness : -5.5066 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : unwanted atom |
Shape Index : 0.47619 |
Molecula Flexibility : 0.42594 |
Molecular Complexity : 0.76723 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 6 |
Electronegative Atoms : 1 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
2 Click to Load Molecule - (2E,4E)-5-[6,6-Dimethyl-2-(~2~H_3_)methyl(3,3-~2~H_2_)cyclohex-1-en-1-yl]-3-methylpenta-2,4-dienal
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