2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

C41H57F17O7 — CID 159577691

About 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate

2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 159577691) has the molecular formula C41H57F17O7 and a molecular weight of 984.87 g/mol. Its IUPAC name is 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
• PubChem CID: 159577691
• Molecular Formula: C41H57F17O7
• Molecular Weight: 984.87 g/mol
• Exact Mass: 984.38
• IUPAC Name: 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
• SMILES: CC(C)COC(=O)C1CC2CC1C(C)C2C.CC1C2CC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H18F8O2.C14H24O2.C12H15F9O3/c1-6-7(2)9-3-8(6)4-10(9)11(24)25-5-13(18,19)15(22,23)14(20,21)12(16)17;1-8(2)7-16-14(15)13-6-11-5-12(13)10(4)9(11)3;1-5-8(4,10(13,14)15)6(22)24-7(2,3)9(23,11(16,17)18)12(19,20)21/h6-10,12H,3-5H2,1-2H3;8-13H,5-7H2,1-4H3;23H,5H2,1-4H3
• InChIKey: MIPPHQCDFTTZRF-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.87
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The IUPAC name of 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate (CID 159577691) is 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate.

What is the SMILES notation for 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The canonical SMILES for 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is CC(C)COC(=O)C1CC2CC1C(C)C2C.CC1C2CC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C2)C1C.CCC(C)(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

The InChIKey is MIPPHQCDFTTZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F8O2.C14H24O2.C12H15F9O3/c1-6-7(2)9-3-8(6)4-10(9)11(24)25-5-13(18,19)15(22,23)14(20,21)12(16)17;1-8(2)7-16-14(15)13-6-11-5-12(13)10(4)9(11)3;1-5-8(4,10(13,14)15)6(22)24-7(2,3)9(23,11(16,17)18)12(19,20)21/h6-10,12H,3-5H2,1-2H3;8-13H,5-7H2,1-4H3;23H,5H2,1-4H3.

What are the key properties of 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate?

2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 984.87 g/mol, XLogP of 11.89, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;2,2,3,3,4,4,5,5-octafluoropentyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 159577691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).