bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate

C227H430F15NO34S2 — CID 157105735

IUPACbicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1C2CC(C(=O)O)C(C2)C1C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(=O)C(C)(C)CC.CCC(=O)C(C)(C)CC.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)(C)C(=O)OCC(C)(O)C(F)(F)F.CCC(C)CC(C)(O)C(F)(F)F.CCC(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)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.CCC(C)c1ccccc1C(=O)O.CCC(C)c1ccccc1O.O=C(O)C1CC2CCC1C2.O=C(O)C1CCCCC1
InChIInChI=1S/C17H26O4.C13H18F6O.C13H17F3O.C13H18O2.2C11H14O2.C10H17F3O3.C10H15NO2S.C10H14O3S.C10H16O2.3C10H14O.C8H15F3O.C8H12O2.2C8H16O.C7H12O2.C6H12O2.34CH4/c1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-8(2)11-6-9(3)12(13(14)15)10(4)7-11;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-8(2)9-6-4-5-7-10(9)11(12)13;1-5-8(2,3)7(14)16-6-9(4,15)10(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;1-3-8(2)9-6-4-5-7-10(9)11;1-4-6(2)5-7(3,12)8(9,10)11;9-8(10)7-4-5-1-2-6(7)3-5;2*1-5-7(9)8(3,4)6-2;8-7(9)6-4-2-1-3-5-6;1-4-6(2,3)5(7)8;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h11-12H,4-10H2,1-3H3,(H,18,19);6-10,20H,3-5H2,1-2H3;5-9,17H,4H2,1-3H3;6-8H,5H2,1-4H3,(H,14,15);2*4-8H,3H2,1-2H3,(H,12,13);15H,5-6H2,1-4H3;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);3*4-8,11H,3H2,1-2H3;6,12H,4-5H2,1-3H3;5-7H,1-4H2,(H,9,10);2*5-6H2,1-4H3;6H,1-5H2,(H,8,9);4H2,1-3H3,(H,7,8);34*1H4
InChIKeyAGGWJOPTCNRDNB-UHFFFAOYSA-N
MW4067.01 g/mol
LogP71.95
Rot. Bonds48

About bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate

bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate (PubChem CID 157105735) has the molecular formula C227H430F15NO34S2 and a molecular weight of 4067.01 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate
PubChem CID157105735
Molecular FormulaC227H430F15NO34S2
Molecular Weight4067.01 g/mol
Exact Mass4064.12
IUPAC Namebicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1C2CC(C(=O)O)C(C2)C1C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(=O)C(C)(C)CC.CCC(=O)C(C)(C)CC.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)(C)C(=O)OCC(C)(O)C(F)(F)F.CCC(C)CC(C)(O)C(F)(F)F.CCC(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)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.CCC(C)c1ccccc1C(=O)O.CCC(C)c1ccccc1O.O=C(O)C1CC2CCC1C2.O=C(O)C1CCCCC1
InChIInChI=1S/C17H26O4.C13H18F6O.C13H17F3O.C13H18O2.2C11H14O2.C10H17F3O3.C10H15NO2S.C10H14O3S.C10H16O2.3C10H14O.C8H15F3O.C8H12O2.2C8H16O.C7H12O2.C6H12O2.34CH4/c1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-8(2)11-6-9(3)12(13(14)15)10(4)7-11;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-8(2)9-6-4-5-7-10(9)11(12)13;1-5-8(2,3)7(14)16-6-9(4,15)10(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;1-3-8(2)9-6-4-5-7-10(9)11;1-4-6(2)5-7(3,12)8(9,10)11;9-8(10)7-4-5-1-2-6(7)3-5;2*1-5-7(9)8(3,4)6-2;8-7(9)6-4-2-1-3-5-6;1-4-6(2,3)5(7)8;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h11-12H,4-10H2,1-3H3,(H,18,19);6-10,20H,3-5H2,1-2H3;5-9,17H,4H2,1-3H3;6-8H,5H2,1-4H3,(H,14,15);2*4-8H,3H2,1-2H3,(H,12,13);15H,5-6H2,1-4H3;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);3*4-8,11H,3H2,1-2H3;6,12H,4-5H2,1-3H3;5-7H,1-4H2,(H,9,10);2*5-6H2,1-4H3;6H,1-5H2,(H,8,9);4H2,1-3H3,(H,7,8);34*1H4
InChIKeyAGGWJOPTCNRDNB-UHFFFAOYSA-N
XLogP71.95
TPSA641.28 Ų
H-Bond Donors17
H-Bond Acceptors25
Rotatable Bonds48
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004067.01
LogP ≤ 571.95
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1025

Analyze bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

Bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;methane;bis(methyl 2,2-dimethylbutanoate)
CID 157137813
Bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;4,5-dimethylcyclopentane-1,3-dione;bis(methyl 2,2-dimethylbutanoate)
CID 157294247
Bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;methane;bis(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-2,4-dimethylhexan-2-ol
CID 157295234
Bicyclo[2.2.1]heptane-1,3-dicarboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;methane;bis(methyl 2,2-dimethylbutanoate)
CID 157399265
Bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;4,5-dimethylcyclopentane-1,3-dione;methane;bis(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-2,4-dimethylhexan-2-ol
CID 157538228
2-(2-Bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;2-[3-butan-2-yl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1-trifluoropropan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;methyl 2,2-dimethylbutanoate;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate
CID 157595876
Bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;methane;bis(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-ol
CID 157738754
Bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;4,5-dimethylcyclopentane-1,3-dione;methane;bis(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-2,4-dimethylhexan-2-ol
CID 157837257
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
Bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);cyclohexanecarboxylic acid;3,4-diethyl-3-fluoro-1-methylcyclopentan-1-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;4,5-dimethylcyclopentane-1,3-dione;methane;bis(methyl 2,2-dimethylbutanoate);1,1,1-trifluoro-2,4-dimethylhexan-2-ol
CID 158224015
Bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;3-(1,1-difluoroethyl)-4-ethyl-3-fluoro-1-methylcyclopentan-1-ol;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;4,5-dimethylcyclopentane-1,3-dione;bis(methyl 2,2-dimethylbutanoate)
CID 158453626
4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;N-cyclohexylsulfonyl-2,2-dimethylbutanamide;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;4,5-dimethylcyclopentane-1,3-dione;methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate
CID 158532912

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;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate?
The IUPAC name of bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate (CID 157105735) is bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 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;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate?
The canonical SMILES for bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1C2CC(C(=O)O)C(C2)C1C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(=O)C(C)(C)CC.CCC(=O)C(C)(C)CC.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)(C)C(=O)OCC(C)(O)C(F)(F)F.CCC(C)CC(C)(O)C(F)(F)F.CCC(C)c1cc(C)c(C(=O)O)c(C)c1.CCC(C)c1ccc(C(=O)O)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)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.CCC(C)c1ccccc1C(=O)O.CCC(C)c1ccccc1O.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;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate?
The InChIKey is AGGWJOPTCNRDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4.C13H18F6O.C13H17F3O.C13H18O2.2C11H14O2.C10H17F3O3.C10H15NO2S.C10H14O3S.C10H16O2.3C10H14O.C8H15F3O.C8H12O2.2C8H16O.C7H12O2.C6H12O2.34CH4/c1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-5-8(2)11-6-9(3)12(13(14)15)10(4)7-11;1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-3-8(2)9-6-4-5-7-10(9)11(12)13;1-5-8(2,3)7(14)16-6-9(4,15)10(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;1-3-8(2)9-6-4-5-7-10(9)11;1-4-6(2)5-7(3,12)8(9,10)11;9-8(10)7-4-5-1-2-6(7)3-5;2*1-5-7(9)8(3,4)6-2;8-7(9)6-4-2-1-3-5-6;1-4-6(2,3)5(7)8;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h11-12H,4-10H2,1-3H3,(H,18,19);6-10,20H,3-5H2,1-2H3;5-9,17H,4H2,1-3H3;6-8H,5H2,1-4H3,(H,14,15);2*4-8H,3H2,1-2H3,(H,12,13);15H,5-6H2,1-4H3;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);3*4-8,11H,3H2,1-2H3;6,12H,4-5H2,1-3H3;5-7H,1-4H2,(H,9,10);2*5-6H2,1-4H3;6H,1-5H2,(H,8,9);4H2,1-3H3,(H,7,8);34*1H4.
What are the key properties of bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate?
bicyclo[2.2.1]heptane-2-carboxylic acid;4-butan-2-ylbenzenesulfonamide;4-butan-2-ylbenzenesulfonic acid;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate has a molecular weight of 4067.01 g/mol, XLogP of 71.95, 48 rotatable bonds, 17 hydrogen bond donors, and 25 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;2-butan-2-ylbenzoic acid;4-butan-2-ylbenzoic acid;4-butan-2-yl-2,6-dimethylbenzoic acid;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;cyclohexanecarboxylic acid;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,2-dimethylbutanoic acid;3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylic acid;bis(4,4-dimethylhexan-3-one);methane;1,1,1-trifluoro-2,4-dimethylhexan-2-ol;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157105735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).