4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane

C27H55F3O6 — CID 157184465

About 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane

4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane (PubChem CID 157184465) has the molecular formula C27H55F3O6 and a molecular weight of 532.73 g/mol. Its IUPAC name is 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane.

Molecular Properties

• Compound Name: 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane
• PubChem CID: 157184465
• Molecular Formula: C27H55F3O6
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.40
• IUPAC Name: 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane
• SMILES: C.C.C.C.C.C.CCOC(=O)C(C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C)C(C)(C(=O)O)C(F)(F)F
• InChI: InChI=1S/C21H31F3O6.6CH4/c1-7-29-17(26)15(20(6,18(27)28)21(22,23)24)14-10(2)12-8-11(14)9-13(12)16(25)30-19(3,4)5;;;;;;/h10-15H,7-9H2,1-6H3,(H,27,28);6*1H4
• InChIKey: AOYNKAWNXBZBMI-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane?

The IUPAC name of 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane (CID 157184465) is 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane.

What is the SMILES notation for 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane?

The canonical SMILES for 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane is C.C.C.C.C.C.CCOC(=O)C(C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C)C(C)(C(=O)O)C(F)(F)F.

What is the InChIKey of 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane?

The InChIKey is AOYNKAWNXBZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O6.6CH4/c1-7-29-17(26)15(20(6,18(27)28)21(22,23)24)14-10(2)12-8-11(14)9-13(12)16(25)30-19(3,4)5;;;;;;/h10-15H,7-9H2,1-6H3,(H,27,28);6*1H4.

What are the key properties of 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane?

4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane has a molecular weight of 532.73 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid;methane is sourced from PubChem (CID 157184465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).