[2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate

C18H11F15O5 — CID 58106021

IUPAC[2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C18H11F15O5/c1-6(2)8(35)37-5-7(34)36-3-4-38-12-16(28,29)9(19)13(22,23)10(20,17(12,30)31)15(26,27)11(21,14(9,24)25)18(12,32)33/h1,3-5H2,2H3
InChIKeyWCIHJRNSOWYVSA-UHFFFAOYSA-N
MW592.25 g/mol
LogP4.38
Rot. Bonds7

About [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate

[2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate (PubChem CID 58106021) has the molecular formula C18H11F15O5 and a molecular weight of 592.25 g/mol. Its IUPAC name is [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate
PubChem CID58106021
Molecular FormulaC18H11F15O5
Molecular Weight592.25 g/mol
Exact Mass592.04
IUPAC Name[2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F
InChIInChI=1S/C18H11F15O5/c1-6(2)8(35)37-5-7(34)36-3-4-38-12-16(28,29)9(19)13(22,23)10(20,17(12,30)31)15(26,27)11(21,14(9,24)25)18(12,32)33/h1,3-5H2,2H3
InChIKeyWCIHJRNSOWYVSA-UHFFFAOYSA-N
XLogP4.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.25
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate (CID 58106021) is [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OCCOC12C(F)(F)C3(F)C(F)(F)C(F)(C(F)(F)C(F)(C3(F)F)C1(F)F)C2(F)F.
What is the InChIKey of [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate?
The InChIKey is WCIHJRNSOWYVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F15O5/c1-6(2)8(35)37-5-7(34)36-3-4-38-12-16(28,29)9(19)13(22,23)10(20,17(12,30)31)15(26,27)11(21,14(9,24)25)18(12,32)33/h1,3-5H2,2H3.
What are the key properties of [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate?
[2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate has a molecular weight of 592.25 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl)oxy]ethoxy]ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58106021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).