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63303 80 0 | Cheminformatics

Chemical : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl but-3-enoate

Casrn : 63303-80-0

MolName : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl but-3-enoate

MolecularFormula : C10H16O4

Smiles : CC1(C)OC(COC(CC=C)=O)CO1

InChI : InChI=1S/C10H16O4/c1-4-5-9(11)12-6-8-7-13-10(2,3)14-8/h4,8H,1,5-7H2,2-3H3/t8-/m0/s1

InChIK : URGOCQSXARMBKK-QMMMGPOBSA-N

CanonicalSyTyLFy : e131aa07cef45e36

TotalMolweight : 200.233

Molweight : 200.233

MonoisotopicMass : 200.10486

CLogP : 1.0785

CLogS : -1.7

H Acceptors : 4

TotalSurfaceArea : 161

Relative PSA : 0.26733

PolarSurfaceArea : 44.76

Druglikeness : -12.955

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.71429

Molecula Flexibility : 0.56829

Molecular Complexity : 0.54695

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 4

Electronegative Atoms : 4

StereoCenters : 1

Rotatable Bond : 5

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 10

Symmetricatoms : 1

StereoCon : racemate

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000-83-5lowhighhighC2H6N2OS106.149-2.264
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-82-3nonenonenoneC7H8NF125.146-3.4112
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-09-4nonenonenoneC8H8O3152.149-1.597
100-73-2highnonenoneC6H8O2112.128-6.3422
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-64-1highhighnoneC6H11NO113.159-6.4182
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-75-4highhighhighC5H10N2O114.147-0.86877
100011-00-5nonenonenoneC15H24O2236.354-18.044
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000-86-8nonenonenoneC7H1296.1723-10.397
1000284-35-4nonenonehighC16H24O4280.363-11.936
100-02-7nonenonenoneC6H5NO3139.11-7.5665
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
1000-30-2nonenonehighC9H16O140.225-7.4662
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100-38-9nonenonehighC6H15NS133.2580.17671
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100012-67-7highhighhighC12H12O5236.222-19.846
017257-81-7nonenonenoneC6H10O2114.1430.9106
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100-68-5nonenonenoneC7H8S124.207-1.735
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100-39-0highhighnoneC7H7Br171.037-7.8241
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100017-22-9highhighhighC5H8O2100.117-8.1063
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1