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)

C173H314F3NO32S2 — CID 157399265

About 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)

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) (PubChem CID 157399265) has the molecular formula C173H314F3NO32S2 and a molecular weight of 3041.52 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 157399265
• Molecular Formula: C173H314F3NO32S2
• Molecular Weight: 3041.52 g/mol
• Exact Mass: 3039.24
• IUPAC Name: 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)
• SMILES: 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.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.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.O=C(O)C1CC2(C(=O)O)CCC1C2.O=C(O)C1CCCCC1
• InChI: InChI=1S/C17H26O4.C13H17F3O.C13H18O2.2C11H14O2.C10H15NO2S.C10H14O3S.C10H16O2.2C10H14O.C9H12O4.C7H12O2.2C7H14O2.C6H12O2.22CH4/c1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-4-9(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;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;10-7(11)6-4-9(8(12)13)2-1-5(6)3-9;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;;;;;;;;;;;;;;;;;;;;;;/h11-12H,4-10H2,1-3H3,(H,18,19);5-9,17H,4H2,1-3H3;6-8H,5H2,1-4H3,(H,14,15);2*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;5-6H,1-4H2,(H,10,11)(H,12,13);6H,1-5H2,(H,8,9);2*5H2,1-4H3;4H2,1-3H3,(H,7,8);22*1H4
• InChIKey: BMYHEALMKCVZPQ-UHFFFAOYSA-N
• XLogP: 50.08
• TPSA: 589.82 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3041.52
LogP ≤ 5	50.08
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is 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.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.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.O=C(O)C1CC2(C(=O)O)CCC1C2.O=C(O)C1CCCCC1.

What is the InChIKey of 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)?

The InChIKey is BMYHEALMKCVZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4.C13H17F3O.C13H18O2.2C11H14O2.C10H15NO2S.C10H14O3S.C10H16O2.2C10H14O.C9H12O4.C7H12O2.2C7H14O2.C6H12O2.22CH4/c1-4-15(2,3)14(20)21-17-8-11-5-12(9-17)7-16(6-11,10-17)13(18)19;1-4-9(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;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;10-7(11)6-4-9(8(12)13)2-1-5(6)3-9;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;;;;;;;;;;;;;;;;;;;;;;/h11-12H,4-10H2,1-3H3,(H,18,19);5-9,17H,4H2,1-3H3;6-8H,5H2,1-4H3,(H,14,15);2*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;5-6H,1-4H2,(H,10,11)(H,12,13);6H,1-5H2,(H,8,9);2*5H2,1-4H3;4H2,1-3H3,(H,7,8);22*1H4.

What are the key properties of 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)?

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) has a molecular weight of 3041.52 g/mol, XLogP of 50.08, 36 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 157399265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).