Chemical : (2-(Pentyloxy)ethyl)cyclohexane
Casrn : 54852-75-4 |
MolName : (2-(Pentyloxy)ethyl)cyclohexane |
MolecularFormula : C13H26O |
Smiles : CCCCCOCCC1CCCCC1 |
InChI : InChI=1S/C13H26O/c1-2-3-7-11-14-12-10-13-8-5-4-6-9-13/h13H,2-12H2,1H3 |
InChIK : SDQQSGSKFMYGII-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7ac82e06af14f5a |
TotalMolweight : 198.348 |
Molweight : 198.348 |
MonoisotopicMass : 198.198365 |
CLogP : 4.0464 |
CLogS : -3.311 |
H Acceptors : 1 |
TotalSurfaceArea : 186.12 |
Relative PSA : 0.053729 |
PolarSurfaceArea : 9.23 |
Druglikeness : -16.883 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.85714 |
Molecula Flexibility : 0.6026 |
Molecular Complexity : 0.35499 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 14 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |