Chemical : (1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-3-carbaldehyde
Casrn : 923014-44-2 |
MolName : (1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-ene-3-carbaldehyde |
MolecularFormula : C10H14O |
Smiles : CC(C)([C@H](C1)C2)[C@@H]1C=C2C=O |
InChI : InChI=1S/C10H14O/c1-10(2)8-3-7(6-11)4-9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9+/m1/s1 |
InChIK : LXYRFKMCSIWPAZ-BDAKNGLRSA-N |
CanonicalSyTyLFy : d308a4d790534513 |
TotalMolweight : 150.22 |
Molweight : 150.22 |
MonoisotopicMass : 150.104465 |
CLogP : 1.582 |
CLogS : -2.227 |
H Acceptors : 1 |
TotalSurfaceArea : 118.2 |
Relative PSA : 0.11032 |
PolarSurfaceArea : 17.07 |
Druglikeness : -4.8156 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.2231 |
Molecular Complexity : 0.71278 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |