Chemical : (2,2,5-Triethyl-1,3-dioxan-5-yl)methanol
Casrn : 63944-37-6 |
MolName : (2,2,5-Triethyl-1,3-dioxan-5-yl)methanol |
MolecularFormula : C11H22O3 |
Smiles : CCC1(CO)COC(CC)(CC)OC1 |
InChI : InChI=1S/C11H22O3/c1-4-10(7-12)8-13-11(5-2,6-3)14-9-10/h12H,4-9H2,1-3H3 |
InChIK : QHUJHYZVEWMVEA-UHFFFAOYSA-N |
CanonicalSyTyLFy : b1eb9489bfe217b8 |
TotalMolweight : 202.293 |
Molweight : 202.293 |
MonoisotopicMass : 202.156895 |
CLogP : 1.8519 |
CLogS : -1.85 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 166.51 |
Relative PSA : 0.19879 |
PolarSurfaceArea : 38.69 |
Druglikeness : -2.2017 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.58619 |
Molecular Complexity : 0.58959 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 14 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |