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94020 93 6 | Cheminformatics

Chemical : (1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl decanoate

Casrn : 94020-93-6

MolName : (1alpha,2beta,5alpha)-5-Methyl-2-(1-methylethyl)cyclohexyl decanoate

MolecularFormula : C20H38O2

Smiles : CCCCCCCCCC(O[C@@H](C[C@@H](C)CC1)[C@H]1C(C)C)=O

InChI : InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-12-20(21)22-19-15-17(4)13-14-18(19)16(2)3/h16-19H,5-15H2,1-4H3/t17-,18-,19+/m1/s1

InChIK : OLKHPKJDRMQATD-QRVBRYPASA-N

CanonicalSyTyLFy : c1770b6d49dc7dd7

TotalMolweight : 310.52

Molweight : 310.52

MonoisotopicMass : 310.28718

CLogP : 6.531

CLogS : -5.071

H Acceptors : 2

TotalSurfaceArea : 278.15

Relative PSA : 0.082833

PolarSurfaceArea : 26.3

Druglikeness : -46.463

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.68182

Molecula Flexibility : 0.48438

Molecular Complexity : 0.64751

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 2

Electronegative Atoms : 2

StereoCenters : 3

Rotatable Bond : 11

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 20

Symmetricatoms : 1

StereoCon : this enantiomer

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-75-4highhighhighC5H10N2O114.147-0.86877
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-69-6nonenonenoneC7H7N105.14-4.4598
100-71-0nonenonenoneC7H9N107.155-2.2725
100-89-0nonenonelowC18H36O6B2370.1-16.157
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
017257-81-7nonenonenoneC6H10O2114.1430.9106
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-51-6highhighhighC7H8O108.14-2.2456
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-92-5nonenonenoneC11H17N163.2631.1672
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-40-3nonenonehighC8H12108.183-9.1684
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100020-94-8highnonelowC12H17OCl212.719-11.962
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000-00-6nonenonehighC10H26OSi2218.487-62.76
1000-86-8nonenonenoneC7H1296.1723-10.397
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100-50-5nonenonehighC7H10O110.155-9.6048
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100-76-5nonenonehighC7H13N111.1873.5517
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000-63-1nonenonehighC8H18O130.23-19.78
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100-49-2nonenonenoneC7H14O114.187-9.3679
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6