Chemical : (2,2,3-Trimethylcyclopent-3-en-1-yl)acetic acid
Casrn : 25435-53-4 |
MolName : (2,2,3-Trimethylcyclopent-3-en-1-yl)acetic acid |
MolecularFormula : C10H16O2 |
Smiles : CC1(C)C(C)=CCC1CC(O)=O |
InChI : InChI=1S/C10H16O2/c1-7-4-5-8(6-9(11)12)10(7,2)3/h4,8H,5-6H2,1-3H3,(H,11,12)/t8-/m1/s1 |
InChIK : RKLDHGIEBMSKAK-MRVPVSSYSA-N |
CanonicalSyTyLFy : 181a3c6f6bbf8024 |
TotalMolweight : 168.235 |
Molweight : 168.235 |
MonoisotopicMass : 168.11503 |
CLogP : 1.923 |
CLogS : -2.018 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 136.02 |
Relative PSA : 0.19218 |
PolarSurfaceArea : 37.3 |
Druglikeness : -1.1096 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.46581 |
Molecular Complexity : 0.6553 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |