[4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C24H36F4O5 — CID 20826525

About [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826525) has the molecular formula C24H36F4O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 20826525
• Molecular Formula: C24H36F4O5
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.25
• IUPAC Name: [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(C(=O)OC3CCC(CC(F)(OC(=O)OC(C)(C)C)C(F)(F)F)CC3)C(C2)C1C
• InChI: InChI=1S/C24H36F4O5/c1-13-14(2)18-10-16(13)11-19(18)20(29)31-17-8-6-15(7-9-17)12-23(25,24(26,27)28)33-21(30)32-22(3,4)5/h13-19H,6-12H2,1-5H3
• InChIKey: HBCAVKDVHGZMAK-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 20826525) is [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC3CCC(CC(F)(OC(=O)OC(C)(C)C)C(F)(F)F)CC3)C(C2)C1C.

What is the InChIKey of [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is HBCAVKDVHGZMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F4O5/c1-13-14(2)18-10-16(13)11-19(18)20(29)31-17-8-6-15(7-9-17)12-23(25,24(26,27)28)33-21(30)32-22(3,4)5/h13-19H,6-12H2,1-5H3.

What are the key properties of [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

[4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,3,3,3-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl]cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).