Chemical : (1R,6S)-6-Methylcyclohex-3-ene-1-carboxylic acid
Casrn : 38073-86-8 |
MolName : (1R,6S)-6-Methylcyclohex-3-ene-1-carboxylic acid |
MolecularFormula : C8H12O2 |
Smiles : C[C@@H](CC=CC1)[C@@H]1C(O)=O |
InChI : InChI=1S/C8H12O2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,6-7H,4-5H2,1H3,(H,9,10)/t6-,7+/m0/s1 |
InChIK : UTEIUSUWIZICDO-NKWVEPMBSA-N |
CanonicalSyTyLFy : f3586d533705129b |
TotalMolweight : 140.181 |
Molweight : 140.181 |
MonoisotopicMass : 140.08373 |
CLogP : 1.0389 |
CLogS : -1.717 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 115.38 |
Relative PSA : 0.22656 |
PolarSurfaceArea : 37.3 |
Druglikeness : -1.1198 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.48436 |
Molecular Complexity : 0.67346 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |