Chemical : (2,3-Dimethylbuta-1,3-dien-1-yl)(methoxymethyl)methyl(oxo)-lambda~5~-phosphane
Casrn : 61213-96-5 |
MolName : (2,3-Dimethylbuta-1,3-dien-1-yl)(methoxymethyl)methyl(oxo)-lambda~5~-phosphane |
MolecularFormula : C9H17O2P |
Smiles : CC(C(C)=CP(C)(COC)=O)=C |
InChI : InChI=1S/C9H17O2P/c1-8(2)9(3)6-12(5,10)7-11-4/h6H,1,7H2,2-5H3/t12-/m1/s1 |
InChIK : UMUMKJMMAICSFP-GFCCVEGCSA-N |
CanonicalSyTyLFy : 29c15bf4c9a6c4f7 |
TotalMolweight : 188.206 |
Molweight : 188.206 |
MonoisotopicMass : 188.096617 |
CLogP : 1.8666 |
CLogS : 0.387 |
H Acceptors : 2 |
TotalSurfaceArea : 157.53 |
Relative PSA : 0.17152 |
PolarSurfaceArea : 36.11 |
Druglikeness : -24.339 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.75891 |
Molecular Complexity : 0.63561 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Sp3Atoms : 7 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
2 Click to Load Molecule - (2,3-Dimethylbuta-1,3-dien-1-yl)(methoxymethyl)methyl(oxo)-lambda~5~-phosphane
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