Chemical : (2R)-2-Methylhepta-3,5-dien-1-yl prop-2-enoate
Casrn : 827324-99-2 |
MolName : (2R)-2-Methylhepta-3,5-dien-1-yl prop-2-enoate |
MolecularFormula : C11H16O2 |
Smiles : C[C@@H](COC(C=C)=O)C=CC=CC |
InChI : InChI=1S/C11H16O2/c1-4-6-7-8-10(3)9-13-11(12)5-2/h4-8,10H,2,9H2,1,3H3/t10-/m1/s1 |
InChIK : VEMRRIJINJXKTK-SNVBAGLBSA-N |
CanonicalSyTyLFy : 12e30ea4ac266dc7 |
TotalMolweight : 180.246 |
Molweight : 180.246 |
MonoisotopicMass : 180.11503 |
CLogP : 2.7899 |
CLogS : -2.15 |
H Acceptors : 2 |
TotalSurfaceArea : 169.57 |
Relative PSA : 0.13587 |
PolarSurfaceArea : 26.3 |
Druglikeness : -13.65 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.84615 |
Molecula Flexibility : 0.56641 |
Molecular Complexity : 0.43984 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Sp3Atoms : 5 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |