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172201 58 0 | Cheminformatics

Chemical : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate

Casrn : 172201-58-0

MolName : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate

MolecularFormula : C16H30O5

Smiles : CCCCCC(CCCC(OCC1OC(C)(C)OC1)=O)O

InChI : InChI=1S/C16H30O5/c1-4-5-6-8-13(17)9-7-10-15(18)19-11-14-12-20-16(2,3)21-14/h13-14,17H,4-12H2,1-3H3

InChIK : REYDYLGZGYQXQP-UHFFFAOYSA-N

CanonicalSyTyLFy : 6d1be29b735405a7

TotalMolweight : 302.409

Molweight : 302.409

MonoisotopicMass : 302.209325

CLogP : 2.9686

CLogS : -2.982

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 250.13

Relative PSA : 0.22444

PolarSurfaceArea : 64.99

Druglikeness : -23.146

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.7619

Molecula Flexibility : 0.59564

Molecular Complexity : 0.59188

Fragments : 1

Non HAtoms : 21

NonCHAtoms : 5

Electronegative Atoms : 5

StereoCenters : 2

Rotatable Bond : 11

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 19

Symmetricatoms : 1

StereoCon : unknown chirality

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100-40-3nonenonehighC8H12108.183-9.1684
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100-64-1highhighnoneC6H11NO113.159-6.4182
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-62-9lownonenoneC7H7N105.14-1.1924
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100011-00-5nonenonenoneC15H24O2236.354-18.044
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100-18-5nonenonenoneC12H18162.275-2.5088
100-29-8nonenonenoneC8H9NO3167.163-8.928
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100-09-4nonenonenoneC8H8O3152.149-1.597
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100021-05-4nonenonenoneC21H28O2312.4510.95307
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100-53-8nonehighhighC7H8S124.207-6.3177
1000-63-1nonenonehighC8H18O130.23-19.78
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-66-3highnonehighC7H8O108.14-2.0846
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-10-7nonehighhighC9H11NO149.192-1.8715
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-93-6highhighhighC19H18N2O2S338.43-12.848
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-52-7highhighhighC7H6O106.124-4.225
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-89-0nonenonelowC18H36O6B2370.1-16.157
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-38-9nonenonehighC6H15NS133.2580.17671