butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one

C177H312N6O43 — CID 159555197

IUPACbutane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one
SMILESCC.CC(=O)N(C)C.CC1(C)CCC(=O)CC1.CC1(C)CCC(=O)O1.CC1(C)CCOC(=O)C1.CC1(C)OC(=O)C2CCCCC21.CC1C(=O)OCC1(C)C.CC1C2CC3C(=O)OC1C3C2.CC1C2CC3C(=O)OC1C3O2.CC1C2CCC3C(C2)C(=O)OC13.CC1CC2CC1CC2O.CC1CCC(=O)CC1.CC1CCC2CC1OC2=O.CC1CCOC1=O.CC1COC(C)(C)O1.CCC#N.CCC(C)=O.CCC(O)CO.CCC1CC2CC1C(O)C2O.CCC1CC2CC1CC2O.CCC1CO1.CCC1COC(=O)O1.CCCC#N.CCCO.CCOC.CN1CCCC1.CN1CCOCC1.CNCCO.COC(=O)C1C2CC3C(OC(=O)C31)C2C
InChIInChI=1S/C11H14O4.C10H14O2.C10H16O2.C9H12O2.C9H16O2.C9H16O.C8H10O3.C8H12O2.2C8H14O.2C7H12O2.C7H12O.C6H12O2.C6H10O2.C5H11NO.C5H11N.C5H8O3.C5H8O2.C4H9NO.C4H7N.C4H10O2.2C4H8O.C3H9NO.C3H5N.2C3H8O.C2H6/c1-4-5-3-6-8(7(5)10(12)14-2)11(13)15-9(4)6;1-5-6-2-3-7-8(4-6)10(11)12-9(5)7;1-10(2)8-6-4-3-5-7(8)9(11)12-10;1-4-5-2-6-7(3-5)9(10)11-8(4)6;1-2-5-3-6-4-7(5)9(11)8(6)10;1-2-6-3-8-4-7(6)5-9(8)10;1-3-5-2-4-7(10-5)6(3)11-8(4)9;1-5-2-3-6-4-7(5)10-8(6)9;1-5-2-7-3-6(5)4-8(7)9;1-8(2)5-3-7(9)4-6-8;1-5-6(8)9-4-7(5,2)3;1-7(2)3-4-9-6(8)5-7;1-6-2-4-7(8)5-3-6;1-5-4-7-6(2,3)8-5;1-6(2)4-3-5(7)8-6;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;1-2-4-3-7-5(6)8-4;1-4-2-3-7-5(4)6;1-4(6)5(2)3;1-2-3-4-5;1-2-4(6)3-5;1-2-4-3-5-4;1-3-4(2)5;1-4-2-3-5;1-2-3-4;1-3-4-2;1-2-3-4;1-2/h4-9H,3H2,1-2H3;5-9H,2-4H2,1H3;7-8H,3-6H2,1-2H3;4-8H,2-3H2,1H3;5-11H,2-4H2,1H3;6-10H,2-5H2,1H3;3-7H,2H2,1H3;5-7H,2-4H2,1H3;5-9H,2-4H2,1H3;3-6H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;6H,2-5H2,1H3;5H,4H2,1-3H3;3-4H2,1-2H3;2-5H2,1H3;2-5H2,1H3;4H,2-3H2,1H3;4H,2-3H2,1H3;1-3H3;2-3H2,1H3;4-6H,2-3H2,1H3;4H,2-3H2,1H3;3H2,1-2H3;4-5H,2-3H2,1H3;2H2,1H3;3H2,1-2H3;4H,2-3H2,1H3;1-2H3
InChIKeyMFWZAQQLASDIEY-UHFFFAOYSA-N
MW3212.44 g/mol
LogP27.22
Rot. Bonds13

About butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one

butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one (PubChem CID 159555197) has the molecular formula C177H312N6O43 and a molecular weight of 3212.44 g/mol. Its IUPAC name is butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one.

Molecular Properties

Compound Namebutane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one
PubChem CID159555197
Molecular FormulaC177H312N6O43
Molecular Weight3212.44 g/mol
Exact Mass3210.24
IUPAC Namebutane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one
SMILESCC.CC(=O)N(C)C.CC1(C)CCC(=O)CC1.CC1(C)CCC(=O)O1.CC1(C)CCOC(=O)C1.CC1(C)OC(=O)C2CCCCC21.CC1C(=O)OCC1(C)C.CC1C2CC3C(=O)OC1C3C2.CC1C2CC3C(=O)OC1C3O2.CC1C2CCC3C(C2)C(=O)OC13.CC1CC2CC1CC2O.CC1CCC(=O)CC1.CC1CCC2CC1OC2=O.CC1CCOC1=O.CC1COC(C)(C)O1.CCC#N.CCC(C)=O.CCC(O)CO.CCC1CC2CC1C(O)C2O.CCC1CC2CC1CC2O.CCC1CO1.CCC1COC(=O)O1.CCCC#N.CCCO.CCOC.CN1CCCC1.CN1CCOCC1.CNCCO.COC(=O)C1C2CC3C(OC(=O)C31)C2C
InChIInChI=1S/C11H14O4.C10H14O2.C10H16O2.C9H12O2.C9H16O2.C9H16O.C8H10O3.C8H12O2.2C8H14O.2C7H12O2.C7H12O.C6H12O2.C6H10O2.C5H11NO.C5H11N.C5H8O3.C5H8O2.C4H9NO.C4H7N.C4H10O2.2C4H8O.C3H9NO.C3H5N.2C3H8O.C2H6/c1-4-5-3-6-8(7(5)10(12)14-2)11(13)15-9(4)6;1-5-6-2-3-7-8(4-6)10(11)12-9(5)7;1-10(2)8-6-4-3-5-7(8)9(11)12-10;1-4-5-2-6-7(3-5)9(10)11-8(4)6;1-2-5-3-6-4-7(5)9(11)8(6)10;1-2-6-3-8-4-7(6)5-9(8)10;1-3-5-2-4-7(10-5)6(3)11-8(4)9;1-5-2-3-6-4-7(5)10-8(6)9;1-5-2-7-3-6(5)4-8(7)9;1-8(2)5-3-7(9)4-6-8;1-5-6(8)9-4-7(5,2)3;1-7(2)3-4-9-6(8)5-7;1-6-2-4-7(8)5-3-6;1-5-4-7-6(2,3)8-5;1-6(2)4-3-5(7)8-6;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;1-2-4-3-7-5(6)8-4;1-4-2-3-7-5(4)6;1-4(6)5(2)3;1-2-3-4-5;1-2-4(6)3-5;1-2-4-3-5-4;1-3-4(2)5;1-4-2-3-5;1-2-3-4;1-3-4-2;1-2-3-4;1-2/h4-9H,3H2,1-2H3;5-9H,2-4H2,1H3;7-8H,3-6H2,1-2H3;4-8H,2-3H2,1H3;5-11H,2-4H2,1H3;6-10H,2-5H2,1H3;3-7H,2H2,1H3;5-7H,2-4H2,1H3;5-9H,2-4H2,1H3;3-6H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;6H,2-5H2,1H3;5H,4H2,1-3H3;3-4H2,1-2H3;2-5H2,1H3;2-5H2,1H3;4H,2-3H2,1H3;4H,2-3H2,1H3;1-3H3;2-3H2,1H3;4-6H,2-3H2,1H3;4H,2-3H2,1H3;3H2,1-2H3;4-5H,2-3H2,1H3;2H2,1H3;3H2,1-2H3;4H,2-3H2,1H3;1-2H3
InChIKeyMFWZAQQLASDIEY-UHFFFAOYSA-N
XLogP27.22
TPSA682.96 Ų
H-Bond Donors9
H-Bond Acceptors48
Rotatable Bonds13
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003212.44
LogP ≤ 527.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one?
The IUPAC name of butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one (CID 159555197) is butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one.
What is the SMILES notation for butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one?
The canonical SMILES for butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one is CC.CC(=O)N(C)C.CC1(C)CCC(=O)CC1.CC1(C)CCC(=O)O1.CC1(C)CCOC(=O)C1.CC1(C)OC(=O)C2CCCCC21.CC1C(=O)OCC1(C)C.CC1C2CC3C(=O)OC1C3C2.CC1C2CC3C(=O)OC1C3O2.CC1C2CCC3C(C2)C(=O)OC13.CC1CC2CC1CC2O.CC1CCC(=O)CC1.CC1CCC2CC1OC2=O.CC1CCOC1=O.CC1COC(C)(C)O1.CCC#N.CCC(C)=O.CCC(O)CO.CCC1CC2CC1C(O)C2O.CCC1CC2CC1CC2O.CCC1CO1.CCC1COC(=O)O1.CCCC#N.CCCO.CCOC.CN1CCCC1.CN1CCOCC1.CNCCO.COC(=O)C1C2CC3C(OC(=O)C31)C2C.
What is the InChIKey of butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one?
The InChIKey is MFWZAQQLASDIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4.C10H14O2.C10H16O2.C9H12O2.C9H16O2.C9H16O.C8H10O3.C8H12O2.2C8H14O.2C7H12O2.C7H12O.C6H12O2.C6H10O2.C5H11NO.C5H11N.C5H8O3.C5H8O2.C4H9NO.C4H7N.C4H10O2.2C4H8O.C3H9NO.C3H5N.2C3H8O.C2H6/c1-4-5-3-6-8(7(5)10(12)14-2)11(13)15-9(4)6;1-5-6-2-3-7-8(4-6)10(11)12-9(5)7;1-10(2)8-6-4-3-5-7(8)9(11)12-10;1-4-5-2-6-7(3-5)9(10)11-8(4)6;1-2-5-3-6-4-7(5)9(11)8(6)10;1-2-6-3-8-4-7(6)5-9(8)10;1-3-5-2-4-7(10-5)6(3)11-8(4)9;1-5-2-3-6-4-7(5)10-8(6)9;1-5-2-7-3-6(5)4-8(7)9;1-8(2)5-3-7(9)4-6-8;1-5-6(8)9-4-7(5,2)3;1-7(2)3-4-9-6(8)5-7;1-6-2-4-7(8)5-3-6;1-5-4-7-6(2,3)8-5;1-6(2)4-3-5(7)8-6;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;1-2-4-3-7-5(6)8-4;1-4-2-3-7-5(4)6;1-4(6)5(2)3;1-2-3-4-5;1-2-4(6)3-5;1-2-4-3-5-4;1-3-4(2)5;1-4-2-3-5;1-2-3-4;1-3-4-2;1-2-3-4;1-2/h4-9H,3H2,1-2H3;5-9H,2-4H2,1H3;7-8H,3-6H2,1-2H3;4-8H,2-3H2,1H3;5-11H,2-4H2,1H3;6-10H,2-5H2,1H3;3-7H,2H2,1H3;5-7H,2-4H2,1H3;5-9H,2-4H2,1H3;3-6H2,1-2H3;5H,4H2,1-3H3;3-5H2,1-2H3;6H,2-5H2,1H3;5H,4H2,1-3H3;3-4H2,1-2H3;2-5H2,1H3;2-5H2,1H3;4H,2-3H2,1H3;4H,2-3H2,1H3;1-3H3;2-3H2,1H3;4-6H,2-3H2,1H3;4H,2-3H2,1H3;3H2,1-2H3;4-5H,2-3H2,1H3;2H2,1H3;3H2,1-2H3;4H,2-3H2,1H3;1-2H3.
What are the key properties of butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one?
butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one has a molecular weight of 3212.44 g/mol, XLogP of 27.22, 13 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;butanenitrile;butan-2-one;3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one;N,N-dimethylacetamide;4,4-dimethylcyclohexan-1-one;4,4-dimethyloxan-2-one;5,5-dimethyloxolan-2-one;ethane;5-ethylbicyclo[2.2.1]heptane-2,3-diol;5-ethylbicyclo[2.2.1]heptan-2-ol;4-ethyl-1,3-dioxolan-2-one;2-ethyloxirane;methoxyethane;2-(methylamino)ethanol;5-methylbicyclo[2.2.1]heptan-2-ol;4-methylcyclohexan-1-one;2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;methyl 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-methylmorpholine;4-methyl-6-oxabicyclo[3.2.1]octan-7-one;2-methyl-4-oxatricyclo[4.3.1.03,7]decan-5-one;2-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;3-methyloxolan-2-one;1-methylpyrrolidine;propanenitrile;propan-1-ol;2,2,4-trimethyl-1,3-dioxolane;3,4,4-trimethyloxolan-2-one is sourced from PubChem (CID 159555197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).