bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate

C192H305F12N5O47S6 — CID 158210144

IUPACbicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
SMILESCC1C2CC(C(=O)NS(=O)(=O)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)NS(C)(=O)=O)C(C2)C1C.CC1C2CC(C(=O)O)C(C2)C1C.CCC(C)(C)C(=O)NS(=O)(=O)C(F)(F)F.CCC(C)(C)C(=O)NS(C)(=O)=O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(O)C(F)(F)F)CC1)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)(C)C(=O)OCCOC(=O)CC(C)=O.CCC(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccc(S(N)(=O)=O)cc1.CCC(C)c1cccc(O)c1.O=C(O)C1CC2CCC1C2.O=C(O)C1CCCCC1
InChIInChI=1S/C18H28F6O3.C17H26O4.C13H18O2.C12H20O5.C11H16F3NO3S.C11H19NO3S.C11H14O2.C10H15NO2S.C10H14O3S.C10H16O2.2C10H14O.C8H12O2.C7H12F3NO3S.C7H15NO3S.C7H12O2.2C7H14O2.C6H12O2/c1-6-14(2,3)13(25)27-16(5,18(22,23)24)12-9-7-11(8-10-12)15(4,26)17(19,20)21;1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-5-8(2)11-6-9(3)12(13(14)15)10(4)7-11;1-5-12(3,4)11(15)17-7-6-16-10(14)8-9(2)13;1-5-6(2)8-3-7(5)4-9(8)10(16)15-19(17,18)11(12,13)14;1-6-7(2)9-4-8(6)5-10(9)11(13)12-16(3,14)15;1-3-8(2)9-4-6-10(7-5-9)11(12)13;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-5-6(2)8-3-7(5)4-9(8)10(11)12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;9-8(10)7-4-5-1-2-6(7)3-5;1-4-6(2,3)5(12)11-15(13,14)7(8,9)10;1-5-7(2,3)6(9)8-12(4,10)11;8-7(9)6-4-2-1-3-5-6;2*1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h11-12,26H,6-10H2,1-5H3;11-12H,4-10H2,1-3H3,(H,18,19);6-8H,5H2,1-4H3,(H,14,15);5-8H2,1-4H3;5-9H,3-4H2,1-2H3,(H,15,16);6-10H,4-5H2,1-3H3,(H,12,13);4-8H,3H2,1-2H3,(H,12,13);4-8H,3H2,1-2H3,(H2,11,12,13);4-8H,3H2,1-2H3,(H,11,12,13);5-9H,3-4H2,1-2H3,(H,11,12);2*4-8,11H,3H2,1-2H3;5-7H,1-4H2,(H,9,10);4H2,1-3H3,(H,11,12);5H2,1-4H3,(H,8,9);6H,1-5H2,(H,8,9);2*5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyGBYYIGAAIJEGLN-UHFFFAOYSA-N
MW3855.92 g/mol
LogP41.42
Rot. Bonds51

About bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate

bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 158210144) has the molecular formula C192H305F12N5O47S6 and a molecular weight of 3855.92 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
PubChem CID158210144
Molecular FormulaC192H305F12N5O47S6
Molecular Weight3855.92 g/mol
Exact Mass3852.98
IUPAC Namebicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
SMILESCC1C2CC(C(=O)NS(=O)(=O)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)NS(C)(=O)=O)C(C2)C1C.CC1C2CC(C(=O)O)C(C2)C1C.CCC(C)(C)C(=O)NS(=O)(=O)C(F)(F)F.CCC(C)(C)C(=O)NS(C)(=O)=O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(O)C(F)(F)F)CC1)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)(C)C(=O)OCCOC(=O)CC(C)=O.CCC(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccc(S(N)(=O)=O)cc1.CCC(C)c1cccc(O)c1.O=C(O)C1CC2CCC1C2.O=C(O)C1CCCCC1
InChIInChI=1S/C18H28F6O3.C17H26O4.C13H18O2.C12H20O5.C11H16F3NO3S.C11H19NO3S.C11H14O2.C10H15NO2S.C10H14O3S.C10H16O2.2C10H14O.C8H12O2.C7H12F3NO3S.C7H15NO3S.C7H12O2.2C7H14O2.C6H12O2/c1-6-14(2,3)13(25)27-16(5,18(22,23)24)12-9-7-11(8-10-12)15(4,26)17(19,20)21;1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-5-8(2)11-6-9(3)12(13(14)15)10(4)7-11;1-5-12(3,4)11(15)17-7-6-16-10(14)8-9(2)13;1-5-6(2)8-3-7(5)4-9(8)10(16)15-19(17,18)11(12,13)14;1-6-7(2)9-4-8(6)5-10(9)11(13)12-16(3,14)15;1-3-8(2)9-4-6-10(7-5-9)11(12)13;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-5-6(2)8-3-7(5)4-9(8)10(11)12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;9-8(10)7-4-5-1-2-6(7)3-5;1-4-6(2,3)5(12)11-15(13,14)7(8,9)10;1-5-7(2,3)6(9)8-12(4,10)11;8-7(9)6-4-2-1-3-5-6;2*1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h11-12,26H,6-10H2,1-5H3;11-12H,4-10H2,1-3H3,(H,18,19);6-8H,5H2,1-4H3,(H,14,15);5-8H2,1-4H3;5-9H,3-4H2,1-2H3,(H,15,16);6-10H,4-5H2,1-3H3,(H,12,13);4-8H,3H2,1-2H3,(H,12,13);4-8H,3H2,1-2H3,(H2,11,12,13);4-8H,3H2,1-2H3,(H,11,12,13);5-9H,3-4H2,1-2H3,(H,11,12);2*4-8,11H,3H2,1-2H3;5-7H,1-4H2,(H,9,10);4H2,1-3H3,(H,11,12);5H2,1-4H3,(H,8,9);6H,1-5H2,(H,8,9);2*5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyGBYYIGAAIJEGLN-UHFFFAOYSA-N
XLogP41.42
TPSA864.15 Ų
H-Bond Donors16
H-Bond Acceptors39
Rotatable Bonds51
Heavy Atoms262
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003855.92
LogP ≤ 541.42
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1039

Analyze bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate (CID 158210144) is bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate is CC1C2CC(C(=O)NS(=O)(=O)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)NS(C)(=O)=O)C(C2)C1C.CC1C2CC(C(=O)O)C(C2)C1C.CCC(C)(C)C(=O)NS(=O)(=O)C(F)(F)F.CCC(C)(C)C(=O)NS(C)(=O)=O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC(C)(C1CCC(C(C)(O)C(F)(F)F)CC1)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)(C)C(=O)OCCOC(=O)CC(C)=O.CCC(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(S(=O)(=O)O)cc1.CCC(C)c1ccc(S(N)(=O)=O)cc1.CCC(C)c1cccc(O)c1.O=C(O)C1CC2CCC1C2.O=C(O)C1CCCCC1.
What is the InChIKey of bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is GBYYIGAAIJEGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O3.C17H26O4.C13H18O2.C12H20O5.C11H16F3NO3S.C11H19NO3S.C11H14O2.C10H15NO2S.C10H14O3S.C10H16O2.2C10H14O.C8H12O2.C7H12F3NO3S.C7H15NO3S.C7H12O2.2C7H14O2.C6H12O2/c1-6-14(2,3)13(25)27-16(5,18(22,23)24)12-9-7-11(8-10-12)15(4,26)17(19,20)21;1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-5-8(2)11-6-9(3)12(13(14)15)10(4)7-11;1-5-12(3,4)11(15)17-7-6-16-10(14)8-9(2)13;1-5-6(2)8-3-7(5)4-9(8)10(16)15-19(17,18)11(12,13)14;1-6-7(2)9-4-8(6)5-10(9)11(13)12-16(3,14)15;1-3-8(2)9-4-6-10(7-5-9)11(12)13;2*1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-5-6(2)8-3-7(5)4-9(8)10(11)12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;9-8(10)7-4-5-1-2-6(7)3-5;1-4-6(2,3)5(12)11-15(13,14)7(8,9)10;1-5-7(2,3)6(9)8-12(4,10)11;8-7(9)6-4-2-1-3-5-6;2*1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h11-12,26H,6-10H2,1-5H3;11-12H,4-10H2,1-3H3,(H,18,19);6-8H,5H2,1-4H3,(H,14,15);5-8H2,1-4H3;5-9H,3-4H2,1-2H3,(H,15,16);6-10H,4-5H2,1-3H3,(H,12,13);4-8H,3H2,1-2H3,(H,12,13);4-8H,3H2,1-2H3,(H2,11,12,13);4-8H,3H2,1-2H3,(H,11,12,13);5-9H,3-4H2,1-2H3,(H,11,12);2*4-8,11H,3H2,1-2H3;5-7H,1-4H2,(H,9,10);4H2,1-3H3,(H,11,12);5H2,1-4H3,(H,8,9);6H,1-5H2,(H,8,9);2*5H2,1-4H3;4H2,1-3H3,(H,7,8).
What are the key properties of bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 3855.92 g/mol, XLogP of 41.42, 51 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;5,6-dimethyl-N-methylsulfonylbicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-methylsulfonylbutanamide;5,6-dimethyl-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide;2,2-dimethyl-N-(trifluoromethylsulfonyl)butanamide;bis(methyl 2,2-dimethylbutanoate);2-(3-oxobutanoyloxy)ethyl 2,2-dimethylbutanoate;[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158210144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).