Chemical : 2-Cyclohexene-1-octanoic acid, 6-carboxy-4-hexyl-, potassium salt (1:1)
Casrn : 68630-89-7 |
MolName : 2-Cyclohexene-1-octanoic acid, 6-carboxy-4-hexyl-, potassium salt (1:1) |
MolecularFormula : K.C21H35O4 |
Smiles : CCCCCCC(C1)C=CC(CCCCCCCC([O-])=O)C1C(O)=O.[K+] |
InChI : InChI=1S/C21H36O4.K/c1-2-3-4-8-11-17-14-15-18(19(16-17)21(24)25)12-9-6-5-7-10-13-20(22)23;/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1 |
InChIK : NHPWFESLAMBYTE-UHFFFAOYSA-M |
CanonicalSyTyLFy : ed9c83e6fa9b3497 |
TotalMolweight : 390.603 |
Molweight : 351.505 |
MonoisotopicMass : 351.253535 |
CLogP : 3.4087 |
CLogS : -4.592 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 304.52 |
Relative PSA : 0.17555 |
PolarSurfaceArea : 77.43 |
Druglikeness : -18.743 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.76 |
Molecula Flexibility : 0.58662 |
Molecular Complexity : 0.69536 |
Fragments : 2 |
Non HAtoms : 25 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 3 |
Rotatable Bond : 14 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 19 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
2 Click to Load Molecule - 2-Cyclohexene-1-octanoic acid, 6-carboxy-4-hexyl-, potassium salt (1:1)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|