Chemical : (2R)-2-(Ethoxycarbonyl)-2-methylhexanoate
Casrn : 88293-58-7 |
MolName : (2R)-2-(Ethoxycarbonyl)-2-methylhexanoate |
MolecularFormula : C10H17O4 |
Smiles : CCCC[C@](C)(C([O-])=O)C(OCC)=O |
InChI : InChI=1S/C10H18O4/c1-4-6-7-10(3,8(11)12)9(13)14-5-2/h4-7H2,1-3H3,(H,11,12)/p-1/t10-/m1/s1 |
InChIK : JXUHFNVEYOWULB-SNVBAGLBSA-M |
CanonicalSyTyLFy : a59b2f8ddd24961 |
TotalMolweight : 201.241 |
Molweight : 201.241 |
MonoisotopicMass : 201.112685 |
CLogP : -0.2155 |
CLogS : -1.779 |
H Acceptors : 4 |
TotalSurfaceArea : 168.76 |
Relative PSA : 0.29841 |
PolarSurfaceArea : 66.43 |
Druglikeness : -14.697 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.78402 |
Molecular Complexity : 0.69052 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Sp3Atoms : 10 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |