2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid

C28H38F6O5 — CID 23542950

About 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid

2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid (PubChem CID 23542950) has the molecular formula C28H38F6O5 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid
• PubChem CID: 23542950
• Molecular Formula: C28H38F6O5
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.26
• IUPAC Name: 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid
• SMILES: CC(C(=O)O)C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
• InChI: InChI=1S/C28H38F6O5/c1-12-16-9-17(11-26(38,27(29,30)31)28(32,33)34)20(10-16)21(12)22(13(2)23(35)36)24(37)39-25(3)18-5-14-4-15(7-18)8-19(25)6-14/h12-22,38H,4-11H2,1-3H3,(H,35,36)
• InChIKey: SRIJCRCJTTXCDJ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid?

The IUPAC name of 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid (CID 23542950) is 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid.

What is the SMILES notation for 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid?

The canonical SMILES for 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid is CC(C(=O)O)C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.

What is the InChIKey of 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid?

The InChIKey is SRIJCRCJTTXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F6O5/c1-12-16-9-17(11-26(38,27(29,30)31)28(32,33)34)20(10-16)21(12)22(13(2)23(35)36)24(37)39-25(3)18-5-14-4-15(7-18)8-19(25)6-14/h12-22,38H,4-11H2,1-3H3,(H,35,36).

What are the key properties of 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid?

2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid has a molecular weight of 568.60 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[(2-methyl-2-adamantyl)oxy]-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-4-oxobutanoic acid is sourced from PubChem (CID 23542950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).