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1000 87 9 | Cheminformatics

Chemical : 2,4-Dimethylpenta-2,3-diene

Casrn : 1000-87-9

MolName : 2,4-Dimethylpenta-2,3-diene

MolecularFormula : C7H12

Smiles : CC(C)=C=C(C)C

InChI : InChI=1S/C7H12/c1-6(2)5-7(3)4/h1-4H3

InChIK : DZSNJASVIURWOG-UHFFFAOYSA-N

CanonicalSyTyLFy : dc971da7440a9f44

TotalMolweight : 96.1723

Molweight : 96.1723

MonoisotopicMass : 96.0939

CLogP : 2.8466

CLogS : -1.544

TotalSurfaceArea : 97.98

Druglikeness : -2.6557

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.71429

Molecular Complexity : 0.3662

Fragments : 1

Non HAtoms : 7

Sp3Atoms : 4

Symmetricatoms : 4

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-76-5nonenonehighC7H13N111.1873.5517
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-49-2nonenonenoneC7H14O114.187-9.3679
100020-95-9highnonelowC12H17OCl212.719-11.962
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-52-7highhighhighC7H6O106.124-4.225
100-39-0highhighnoneC7H7Br171.037-7.8241
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-54-9nonenonenoneC6H4N2104.112-6.0498
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-64-1highhighnoneC6H11NO113.159-6.4182
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000-63-1nonenonehighC8H18O130.23-19.78
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100017-22-9highhighhighC5H8O2100.117-8.1063
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-46-9nonenonenoneC7H9N107.155-2.0712
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
10-00-4nonenonenoneC28H34O8498.57-4.8409
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-51-6highhighhighC7H8O108.14-2.2456
100-69-6nonenonenoneC7H7N105.14-4.4598
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000-41-5nonenonelowC10H18O154.252-9.05
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-68-5nonenonenoneC7H8S124.207-1.735
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000-91-5nonenonehighC5H14OSi118.251-35.679
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000284-35-4nonenonehighC16H24O4280.363-11.936
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-92-5nonenonenoneC11H17N163.2631.1672
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-99-2nonenonelowC12H27Al198.328-22.009
1000-57-3highnonelowC6H16SSn238.969-7.4261
100-70-9nonenonenoneC6H4N2104.112-6.0498
100018-96-0highhighnoneC20H39O2I438.428-31.232
10-31-2001nonenonenoneC21H28NO6P421.428-10.542