[2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate

C26H36F12O6 — CID 21053339

About [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate

[2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (PubChem CID 21053339) has the molecular formula C26H36F12O6 and a molecular weight of 672.54 g/mol. Its IUPAC name is [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
• PubChem CID: 21053339
• Molecular Formula: C26H36F12O6
• Molecular Weight: 672.54 g/mol
• Exact Mass: 672.23
• IUPAC Name: [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
• SMILES: CCC(C)C1CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
• InChI: InChI=1S/C26H36F12O6/c1-9-13(2)14-10-15(21(23(27,28)29,24(30,31)32)43-17(39)41-19(3,4)5)12-16(11-14)22(25(33,34)35,26(36,37)38)44-18(40)42-20(6,7)8/h13-16H,9-12H2,1-8H3
• InChIKey: UKCGLGOQSQCYOW-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.54
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?

The IUPAC name of [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate (CID 21053339) is [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate.

What is the SMILES notation for [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?

The canonical SMILES for [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate is CCC(C)C1CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)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-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?

The InChIKey is UKCGLGOQSQCYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F12O6/c1-9-13(2)14-10-15(21(23(27,28)29,24(30,31)32)43-17(39)41-19(3,4)5)12-16(11-14)22(25(33,34)35,26(36,37)38)44-18(40)42-20(6,7)8/h13-16H,9-12H2,1-8H3.

What are the key properties of [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate?

[2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate has a molecular weight of 672.54 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-butan-2-yl-5-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 21053339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).