Chemical : (10R)-2-Oxononadecan-10-yl naphthalene-2-carboxylate
Casrn : 854018-85-2 |
MolName : (10R)-2-Oxononadecan-10-yl naphthalene-2-carboxylate |
MolecularFormula : C30H44O3 |
Smiles : CCCCCCCCC[C@H](CCCCCCCC(C)=O)OC(c1cc2ccccc2cc1)=O |
InChI : InChI=1S/C30H44O3/c1-3-4-5-6-7-10-13-20-29(21-14-11-8-9-12-17-25(2)31)33-30(32)28-23-22-26-18-15-16-19-27(26)24-28/h15-16,18-19,22-24,29H,3-14,17,20-21H2,1-2H3/t29-/m1/s1 |
InChIK : IFVNVFQJWVCNJO-GDLZYMKVSA-N |
CanonicalSyTyLFy : f99a22161e433bce |
TotalMolweight : 452.676 |
Molweight : 452.676 |
MonoisotopicMass : 452.329045 |
CLogP : 9.75 |
CLogS : -8.013 |
H Acceptors : 3 |
TotalSurfaceArea : 396.78 |
Relative PSA : 0.090932 |
PolarSurfaceArea : 43.37 |
Druglikeness : -25.493 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.57576 |
Molecula Flexibility : 0.44842 |
Molecular Complexity : 0.68976 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 19 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 19 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |