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)

C177H267F6NO34S2 — CID 158453626

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;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)

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) (PubChem CID 158453626) has the molecular formula C177H267F6NO34S2 and a molecular weight of 3131.18 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;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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 158453626
• Molecular Formula: C177H267F6NO34S2
• Molecular Weight: 3131.18 g/mol
• Exact Mass: 3128.85
• IUPAC Name: 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)
• SMILES: CC1C(=O)CC(=O)C1C.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.CCC(C)c1ccccc1O.CCC1CC(C)(O)CC1(F)C(C)(F)F.O=C(O)C1CC2CCC1C2.O=C(O)C1CCCCC1
• InChI: InChI=1S/C17H26O4.C13H17F3O.C13H18O2.2C11H14O2.C10H17F3O.C10H15NO2S.C10H14O3S.C10H16O2.3C10H14O.C8H12O2.C7H10O2.C7H12O2.2C7H14O2.C6H12O2/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;1-4-7-5-8(2,14)6-10(7,13)9(3,11)12;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;9-8(10)7-4-5-1-2-6(7)3-5;1-4-5(2)7(9)3-6(4)8;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);7,14H,4-6H2,1-3H3;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;5-7H,1-4H2,(H,9,10);4-5H,3H2,1-2H3;6H,1-5H2,(H,8,9);2*5H2,1-4H3;4H2,1-3H3,(H,7,8)
• InChIKey: HEHMODACSUIZIO-UHFFFAOYSA-N
• XLogP: 43.26
• TPSA: 627.12 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3131.18
LogP ≤ 5	43.26
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-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)?

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;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) 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;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).

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;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)?

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;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) is CC1C(=O)CC(=O)C1C.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.CCC(C)c1ccccc1O.CCC1CC(C)(O)CC1(F)C(C)(F)F.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;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)?

The InChIKey is HEHMODACSUIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4.C13H17F3O.C13H18O2.2C11H14O2.C10H17F3O.C10H15NO2S.C10H14O3S.C10H16O2.3C10H14O.C8H12O2.C7H10O2.C7H12O2.2C7H14O2.C6H12O2/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;1-4-7-5-8(2,14)6-10(7,13)9(3,11)12;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;9-8(10)7-4-5-1-2-6(7)3-5;1-4-5(2)7(9)3-6(4)8;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);7,14H,4-6H2,1-3H3;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;5-7H,1-4H2,(H,9,10);4-5H,3H2,1-2H3;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;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)?

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) has a molecular weight of 3131.18 g/mol, XLogP of 43.26, 39 rotatable bonds, 15 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;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) is sourced from PubChem (CID 158453626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).