Chemical : (2R)-2-(Butoxycarbonyl)hexanoate
Casrn : 924888-66-4 |
MolName : (2R)-2-(Butoxycarbonyl)hexanoate |
MolecularFormula : C11H19O4 |
Smiles : CCCC[C@H](C([O-])=O)C(OCCCC)=O |
InChI : InChI=1S/C11H20O4/c1-3-5-7-9(10(12)13)11(14)15-8-6-4-2/h9H,3-8H2,1-2H3,(H,12,13)/p-1/t9-/m1/s1 |
InChIK : YTRBXPPVQRYRSE-SECBINFHSA-M |
CanonicalSyTyLFy : d63bdf0de2c86581 |
TotalMolweight : 215.268 |
Molweight : 215.268 |
MonoisotopicMass : 215.128335 |
CLogP : 0.1275 |
CLogS : -2.142 |
H Acceptors : 4 |
TotalSurfaceArea : 186.11 |
Relative PSA : 0.27059 |
PolarSurfaceArea : 66.43 |
Druglikeness : -9.9875 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.73333 |
Molecula Flexibility : 0.73694 |
Molecular Complexity : 0.53731 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Sp3Atoms : 11 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |