5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid

C40H58F12O12 — CID 58030965

About 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid

5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid (PubChem CID 58030965) has the molecular formula C40H58F12O12 and a molecular weight of 958.87 g/mol. Its IUPAC name is 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid.

Molecular Properties

• Compound Name: 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid
• PubChem CID: 58030965
• Molecular Formula: C40H58F12O12
• Molecular Weight: 958.87 g/mol
• Exact Mass: 958.37
• IUPAC Name: 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid
• SMILES: CCC(C)(CC(C)(CC(=O)O)CC(C)C(=O)OCC(F)(F)C(C)F)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/c1-13-34(11,19-33(10,18-26(53)54)17-21(2)27(55)59-20-36(42,43)22(3)41)28(56)60-25-15-23(35(12,38(44,45)46)63-29(57)61-31(4,5)6)14-24(16-25)37(39(47,48)49,40(50,51)52)64-30(58)62-32(7,8)9/h21-25H,13-20H2,1-12H3,(H,53,54)
• InChIKey: DBYVFGCJKHPMOE-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• 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 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid?

The IUPAC name of 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid (CID 58030965) is 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid.

What is the SMILES notation for 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid?

The canonical SMILES for 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid is CCC(C)(CC(C)(CC(=O)O)CC(C)C(=O)OCC(F)(F)C(C)F)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 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid?

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

What are the key properties of 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid?

5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid has a molecular weight of 958.87 g/mol, XLogP of 11.25, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid is sourced from PubChem (CID 58030965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).