Chemical : (2E)-1,1-Diethoxy-3,7-dimethyl-2,6-octadiene
Casrn : 89553-30-0 |
MolName : (2E)-1,1-Diethoxy-3,7-dimethyl-2,6-octadiene |
MolecularFormula : C14H26O2 |
Smiles : CCOC(/C=C(\C)/CCC=C(C)C)OCC |
InChI : InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3 |
InChIK : NTXGFKWLJFHGGJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 23faca9246696c30 |
TotalMolweight : 226.358 |
Molweight : 226.358 |
MonoisotopicMass : 226.19328 |
CLogP : 4.446 |
CLogS : -2.559 |
H Acceptors : 2 |
TotalSurfaceArea : 211.76 |
Relative PSA : 0.094447 |
PolarSurfaceArea : 18.46 |
Druglikeness : -14.758 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.6875 |
Molecula Flexibility : 0.63455 |
Molecular Complexity : 0.48104 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 8 |
Sp3Atoms : 12 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |