[8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane

C28H45F3O4 — CID 91209826

About [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane

[8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane (PubChem CID 91209826) has the molecular formula C28H45F3O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane.

Molecular Properties

• Compound Name: [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane
• PubChem CID: 91209826
• Molecular Formula: C28H45F3O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.33
• IUPAC Name: [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane
• SMILES: CC(C)C.CC1(C)C2CCC1(C(=O)OC(CCCCCCC1CC3CCC1C3)C(F)(F)F)OC2=O
• InChI: InChI=1S/C24H35F3O4.C4H10/c1-22(2)18-11-12-23(22,31-20(18)28)21(29)30-19(24(25,26)27)8-6-4-3-5-7-16-13-15-9-10-17(16)14-15;1-4(2)3/h15-19H,3-14H2,1-2H3;4H,1-3H3
• InChIKey: LASAODQSKAUBOK-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane?

The IUPAC name of [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane (CID 91209826) is [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane.

What is the SMILES notation for [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane?

The canonical SMILES for [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane is CC(C)C.CC1(C)C2CCC1(C(=O)OC(CCCCCCC1CC3CCC1C3)C(F)(F)F)OC2=O.

What is the InChIKey of [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane?

The InChIKey is LASAODQSKAUBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3O4.C4H10/c1-22(2)18-11-12-23(22,31-20(18)28)21(29)30-19(24(25,26)27)8-6-4-3-5-7-16-13-15-9-10-17(16)14-15;1-4(2)3/h15-19H,3-14H2,1-2H3;4H,1-3H3.

What are the key properties of [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane?

[8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane has a molecular weight of 502.66 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;2-methylpropane is sourced from PubChem (CID 91209826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).