2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid

C40H58F12O12 — CID 58030928

About 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid

2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid (PubChem CID 58030928) has the molecular formula C40H58F12O12 and a molecular weight of 958.87 g/mol. Its IUPAC name is 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid.

Molecular Properties

• Compound Name: 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid
• PubChem CID: 58030928
• Molecular Formula: C40H58F12O12
• Molecular Weight: 958.87 g/mol
• Exact Mass: 958.37
• IUPAC Name: 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)OCC(F)(F)C(C)F)C(=O)O)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
• InChI: InChI=1S/C40H58F12O12/c1-14-33(11,19-34(12,25(53)54)18-32(9,10)26(55)59-20-36(42,43)21(2)41)27(56)60-24-16-22(35(13,38(44,45)46)63-28(57)61-30(3,4)5)15-23(17-24)37(39(47,48)49,40(50,51)52)64-29(58)62-31(6,7)8/h21-24H,14-20H2,1-13H3,(H,53,54)
• InChIKey: RRGNWVJBVGATDA-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.87
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid?

The IUPAC name of 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid (CID 58030928) is 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid.

What is the SMILES notation for 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid?

The canonical SMILES for 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)OCC(F)(F)C(C)F)C(=O)O)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1.

What is the InChIKey of 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid?

The InChIKey is RRGNWVJBVGATDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58F12O12/c1-14-33(11,19-34(12,25(53)54)18-32(9,10)26(55)59-20-36(42,43)21(2)41)27(56)60-24-16-22(35(13,38(44,45)46)63-28(57)61-30(3,4)5)15-23(17-24)37(39(47,48)49,40(50,51)52)64-29(58)62-31(6,7)8/h21-24H,14-20H2,1-13H3,(H,53,54).

What are the key properties of 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid?

2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid has a molecular weight of 958.87 g/mol, XLogP of 11.25, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid is sourced from PubChem (CID 58030928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).