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

C28H40F6O3 — CID 23542947

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

(2-methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate (PubChem CID 23542947) has the molecular formula C28H40F6O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate
• PubChem CID: 23542947
• Molecular Formula: C28H40F6O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.29
• IUPAC Name: (2-methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate
• SMILES: CC(CCC1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C28H40F6O3/c1-14(24(35)37-25(3)20-7-16-6-17(9-20)10-21(25)8-16)4-5-22-15(2)18-11-19(23(22)12-18)13-26(36,27(29,30)31)28(32,33)34/h14-23,36H,4-13H2,1-3H3
• InChIKey: OWPRGWCEAGZFHY-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2-methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate (CID 23542947) is (2-methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate.

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

The canonical SMILES for (2-methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate is CC(CCC1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3.

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

The InChIKey is OWPRGWCEAGZFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F6O3/c1-14(24(35)37-25(3)20-7-16-6-17(9-20)10-21(25)8-16)4-5-22-15(2)18-11-19(23(22)12-18)13-26(36,27(29,30)31)28(32,33)34/h14-23,36H,4-13H2,1-3H3.

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

(2-methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate has a molecular weight of 538.61 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate is sourced from PubChem (CID 23542947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).