Chemical : (2R)-1-(Benzyloxy)-4-methylpent-4-en-2-ol
Casrn : 604775-07-7 |
MolName : (2R)-1-(Benzyloxy)-4-methylpent-4-en-2-ol |
MolecularFormula : C13H18O2 |
Smiles : CC(C[C@H](COCc1ccccc1)O)=C |
InChI : InChI=1S/C13H18O2/c1-11(2)8-13(14)10-15-9-12-6-4-3-5-7-12/h3-7,13-14H,1,8-10H2,2H3/t13-/m1/s1 |
InChIK : KRLXFZBTNFVQJJ-CYBMUJFWSA-N |
CanonicalSyTyLFy : c924a8c871de36bf |
TotalMolweight : 206.284 |
Molweight : 206.284 |
MonoisotopicMass : 206.13068 |
CLogP : 2.6588 |
CLogS : -2.402 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 178.4 |
Relative PSA : 0.12948 |
PolarSurfaceArea : 29.46 |
Druglikeness : -10.294 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.73333 |
Molecula Flexibility : 0.67644 |
Molecular Complexity : 0.44158 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |