Chemical : (2E)-4-Methoxy-4-oxobut-2-enoic acid--ethene (1/1)
Casrn : 29791-36-4 |
MolName : (2E)-4-Methoxy-4-oxobut-2-enoic acid--ethene (1/1) |
MolecularFormula : C5H6O4.C2H4 |
Smiles : COC(/C=C/C(O)=O)=O.C=C |
InChI : InChI=1S/C5H6O4.C2H4/c1-9-5(8)3-2-4(6)7;1-2/h2-3H,1H3,(H,6,7);1-2H2 |
InChIK : UCPUOGWOTAZUSZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8cef0c371f6014ee |
TotalMolweight : 158.152 |
Molweight : 130.099 |
MonoisotopicMass : 130.02661 |
CLogP : -0.4909 |
CLogS : -0.374 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 104.11 |
Relative PSA : 0.47238 |
PolarSurfaceArea : 63.6 |
Druglikeness : -4.5307 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.77778 |
Molecula Flexibility : 0.45646 |
Molecular Complexity : 0.51986 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Sp3Atoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |