Chemical : (2-cyclohexylcyclohexyl) propanoate
Casrn : 6290-54-6 |
MolName : (2-cyclohexylcyclohexyl) propanoate |
MolecularFormula : C15H26O2 |
Smiles : CCC(OC(CCCC1)C1C1CCCCC1)=O |
InChI : InChI=1S/C15H26O2/c1-2-15(16)17-14-11-7-6-10-13(14)12-8-4-3-5-9-12/h12-14H,2-11H2,1H3 |
InChIK : YSDKJGIPGJKMSR-UHFFFAOYSA-N |
CanonicalSyTyLFy : cb1e37fde4b94e6b |
TotalMolweight : 238.369 |
Molweight : 238.369 |
MonoisotopicMass : 238.19328 |
CLogP : 3.7523 |
CLogS : -3.917 |
H Acceptors : 2 |
TotalSurfaceArea : 201.61 |
Relative PSA : 0.11428 |
PolarSurfaceArea : 26.3 |
Druglikeness : -3.0033 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.43022 |
Molecular Complexity : 0.63634 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 15 |
Symmetricatoms : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |