Chemical : (1R,2S)-5,5-Dimethyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
Casrn : 68261-87-0 |
MolName : (1R,2S)-5,5-Dimethyl-2-(prop-1-en-2-yl)cyclohexan-1-ol |
MolecularFormula : C11H20O |
Smiles : CC(C)(CC[C@H]1C(C)=C)C[C@H]1O |
InChI : InChI=1S/C11H20O/c1-8(2)9-5-6-11(3,4)7-10(9)12/h9-10,12H,1,5-7H2,2-4H3/t9-,10+/m0/s1 |
InChIK : DPAXSKDAUACDJG-VHSXEESVSA-N |
CanonicalSyTyLFy : 2b14e260764acb98 |
TotalMolweight : 168.279 |
Molweight : 168.279 |
MonoisotopicMass : 168.151415 |
CLogP : 2.9453 |
CLogS : -2.581 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 142.57 |
Relative PSA : 0.091885 |
PolarSurfaceArea : 20.23 |
Druglikeness : -21.526 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.40869 |
Molecular Complexity : 0.6553 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |