Chemical : (1R)-2-Methyl-4-oxo-3-(prop-2-yn-1-yl)cyclopent-2-en-1-yl acetate
Casrn : 90428-83-4 |
MolName : (1R)-2-Methyl-4-oxo-3-(prop-2-yn-1-yl)cyclopent-2-en-1-yl acetate |
MolecularFormula : C11H12O3 |
Smiles : CC(O[C@H](C1)C(C)=C(CC#C)C1=O)=O |
InChI : InChI=1S/C11H12O3/c1-4-5-9-7(2)11(6-10(9)13)14-8(3)12/h1,11H,5-6H2,2-3H3/t11-/m0/s1 |
InChIK : VNJOYCDHXKDFAJ-NSHDSACASA-N |
CanonicalSyTyLFy : c5b082c07ad0383b |
TotalMolweight : 192.213 |
Molweight : 192.213 |
MonoisotopicMass : 192.078645 |
CLogP : 1.3144 |
CLogS : -2.157 |
H Acceptors : 3 |
TotalSurfaceArea : 156.77 |
Relative PSA : 0.23015 |
PolarSurfaceArea : 43.37 |
Druglikeness : 0.25135 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.32254 |
Molecular Complexity : 0.69754 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
2 Click to Load Molecule - (1R)-2-Methyl-4-oxo-3-(prop-2-yn-1-yl)cyclopent-2-en-1-yl acetate
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