2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

C23H36F6O5 — CID 91374378

About 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (PubChem CID 91374378) has the molecular formula C23H36F6O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
• PubChem CID: 91374378
• Molecular Formula: C23H36F6O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.25
• IUPAC Name: 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
• InChI: InChI=1S/C17H24F6O3.C6H12O2/c1-4-14(2,3)13(24)26-12-7-9-5-10(11(12)6-9)8-15(25,16(18,19)20)17(21,22)23;1-4-6(2,3)5(7)8/h9-12,25H,4-8H2,1-3H3;4H2,1-3H3,(H,7,8)
• InChIKey: UYTCYTJBPNUHQG-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?

The IUPAC name of 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (CID 91374378) is 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

What is the SMILES notation for 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?

The canonical SMILES for 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.

What is the InChIKey of 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?

The InChIKey is UYTCYTJBPNUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O3.C6H12O2/c1-4-14(2,3)13(24)26-12-7-9-5-10(11(12)6-9)8-15(25,16(18,19)20)17(21,22)23;1-4-6(2,3)5(7)8/h9-12,25H,4-8H2,1-3H3;4H2,1-3H3,(H,7,8).

What are the key properties of 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?

2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate has a molecular weight of 506.52 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutanoic acid;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91374378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).