(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]-2-(trifluoromethyl)butanoate

C29H39F9O3 — CID 58602190

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]-2-(trifluoromethyl)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]-2-(trifluoromethyl)butanoate (PubChem CID 58602190) has the molecular formula C29H39F9O3 and a molecular weight of 606.61 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]-2-(trifluoromethyl)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]-2-(trifluoromethyl)butanoate
• PubChem CID: 58602190
• Molecular Formula: C29H39F9O3
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.28
• 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]-2-(trifluoromethyl)butanoate
• SMILES: CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
• InChI: InChI=1S/C29H39F9O3/c1-14-17-11-18(13-26(40,28(33,34)35)29(36,37)38)22(12-17)21(14)4-5-24(2,27(30,31)32)23(39)41-25(3)19-7-15-6-16(9-19)10-20(25)8-15/h14-22,40H,4-13H2,1-3H3
• InChIKey: VCTIYBPLKZJCNZ-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	8.25
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]-2-(trifluoromethyl)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]-2-(trifluoromethyl)butanoate (CID 58602190) 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]-2-(trifluoromethyl)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]-2-(trifluoromethyl)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]-2-(trifluoromethyl)butanoate is CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1CCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.

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]-2-(trifluoromethyl)butanoate?

The InChIKey is VCTIYBPLKZJCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F9O3/c1-14-17-11-18(13-26(40,28(33,34)35)29(36,37)38)22(12-17)21(14)4-5-24(2,27(30,31)32)23(39)41-25(3)19-7-15-6-16(9-19)10-20(25)8-15/h14-22,40H,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]-2-(trifluoromethyl)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]-2-(trifluoromethyl)butanoate has a molecular weight of 606.61 g/mol, XLogP of 8.25, 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]-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58602190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).