[3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate

C22H27F7O5 — CID 121323927

About [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate

[3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate (PubChem CID 121323927) has the molecular formula C22H27F7O5 and a molecular weight of 504.44 g/mol. Its IUPAC name is [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate
• PubChem CID: 121323927
• Molecular Formula: C22H27F7O5
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.17
• IUPAC Name: [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC12CC3CC(C1)CC(OC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)(C3)C2
• InChI: InChI=1S/C22H27F7O5/c1-12(2)16(30)32-10-18-5-14-4-15(6-18)8-19(7-14,9-18)34-13(3)17(31)33-11-20(23,24)21(25,26)22(27,28)29/h13-15H,1,4-11H2,2-3H3
• InChIKey: HMWNRWZDNPKLQD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate (CID 121323927) is [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC12CC3CC(C1)CC(OC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)(C3)C2.

What is the InChIKey of [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate?

The InChIKey is HMWNRWZDNPKLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F7O5/c1-12(2)16(30)32-10-18-5-14-4-15(6-18)8-19(7-14,9-18)34-13(3)17(31)33-11-20(23,24)21(25,26)22(27,28)29/h13-15H,1,4-11H2,2-3H3.

What are the key properties of [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate?

[3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate has a molecular weight of 504.44 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 121323927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).