Chemical : (2R)-Octan-2-yl 4-formylbenzoate
Casrn : 921937-87-3 |
MolName : (2R)-Octan-2-yl 4-formylbenzoate |
MolecularFormula : C16H22O3 |
Smiles : CCCCCC[C@@H](C)OC(c1ccc(C=O)cc1)=O |
InChI : InChI=1S/C16H22O3/c1-3-4-5-6-7-13(2)19-16(18)15-10-8-14(12-17)9-11-15/h8-13H,3-7H2,1-2H3/t13-/m1/s1 |
InChIK : TZKIXLMFKJGDCT-CYBMUJFWSA-N |
CanonicalSyTyLFy : 66be99ca0b8f64f |
TotalMolweight : 262.348 |
Molweight : 262.348 |
MonoisotopicMass : 262.156895 |
CLogP : 4.5435 |
CLogS : -4.109 |
H Acceptors : 3 |
TotalSurfaceArea : 226.37 |
Relative PSA : 0.15939 |
PolarSurfaceArea : 43.37 |
Druglikeness : -18.907 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.78947 |
Molecula Flexibility : 0.46707 |
Molecular Complexity : 0.57505 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |