[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate

C24H30F12O4 — CID 58823650

About [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate

[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate (PubChem CID 58823650) has the molecular formula C24H30F12O4 and a molecular weight of 610.48 g/mol. Its IUPAC name is [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
• PubChem CID: 58823650
• Molecular Formula: C24H30F12O4
• Molecular Weight: 610.48 g/mol
• Exact Mass: 610.20
• IUPAC Name: [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
• SMILES: CCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(C1)CC(C(OC(=O)C(C)CC)(C(F)(F)F)C(F)(F)F)(C3)C2
• InChI: InChI=1S/C24H30F12O4/c1-4-13(3)16(37)40-20(23(31,32)33,24(34,35)36)18-9-14-6-15(10-18)8-17(7-14,11-18)19(21(25,26)27,22(28,29)30)39-12-38-5-2/h13-15H,4-12H2,1-3H3
• InChIKey: CZBVJJWCWLBKAT-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.48
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?

The IUPAC name of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate (CID 58823650) is [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate.

What is the SMILES notation for [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?

The canonical SMILES for [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate is CCOCOC(C(F)(F)F)(C(F)(F)F)C12CC3CC(C1)CC(C(OC(=O)C(C)CC)(C(F)(F)F)C(F)(F)F)(C3)C2.

What is the InChIKey of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?

The InChIKey is CZBVJJWCWLBKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F12O4/c1-4-13(3)16(37)40-20(23(31,32)33,24(34,35)36)18-9-14-6-15(10-18)8-17(7-14,11-18)19(21(25,26)27,22(28,29)30)39-12-38-5-2/h13-15H,4-12H2,1-3H3.

What are the key properties of [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?

[2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate has a molecular weight of 610.48 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 58823650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).