Chemical : (1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl decanoate
Casrn : 94020-93-6 |
MolName : (1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl decanoate |
MolecularFormula : C20H38O2 |
Smiles : CCCCCCCCCC(O[C@@H](C[C@@H](C)CC1)[C@H]1C(C)C)=O |
InChI : InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3/t17-,18-,19+/m1/s1 |
InChIK : OLKHPKJDRMQATD-QRVBRYPASA-N |
CanonicalSyTyLFy : c1770b6d49dc7dd7 |
TotalMolweight : 310.52 |
Molweight : 310.52 |
MonoisotopicMass : 310.28718 |
CLogP : 6.531 |
CLogS : -5.071 |
H Acceptors : 2 |
TotalSurfaceArea : 278.15 |
Relative PSA : 0.082833 |
PolarSurfaceArea : 26.3 |
Druglikeness : -46.463 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.68182 |
Molecula Flexibility : 0.48438 |
Molecular Complexity : 0.64751 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 3 |
Rotatable Bond : 11 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 20 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
2 Click to Load Molecule - (1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl decanoate
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