2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate

C30H44F6O4 — CID 58823660

About 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate

2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate (PubChem CID 58823660) has the molecular formula C30H44F6O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate
• PubChem CID: 58823660
• Molecular Formula: C30H44F6O4
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.31
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate
• SMILES: CCC(C)(COC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C30H44F6O4/c1-5-26(4,24(37)40-25(2,3)27-12-17-6-18(13-27)8-19(7-17)14-27)16-39-23-11-20-9-21(23)10-22(20)15-28(38,29(31,32)33)30(34,35)36/h17-23,38H,5-16H2,1-4H3
• InChIKey: JQPUCAGPILHEKT-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate (CID 58823660) is 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate is CCC(C)(COC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate?

The InChIKey is JQPUCAGPILHEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F6O4/c1-5-26(4,24(37)40-25(2,3)27-12-17-6-18(13-27)8-19(7-17)14-27)16-39-23-11-20-9-21(23)10-22(20)15-28(38,29(31,32)33)30(34,35)36/h17-23,38H,5-16H2,1-4H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate?

2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate has a molecular weight of 582.67 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2-methyl-2-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butanoate is sourced from PubChem (CID 58823660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).