[2-oxo-2-[2-oxo-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

C18H9F15O6 — CID 58106002

IUPAC[2-oxo-2-[2-oxo-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)OCC(=O)OC12C(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/C18H9F15O6/c1-5(2)8(36)38-3-6(34)37-4-7(35)39-12-16(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/h1,3-4H2,2H3
InChIKeyJRDGYGBPYPLBPM-UHFFFAOYSA-N
MW606.23 g/mol
LogP3.91
Rot. Bonds6

About [2-oxo-2-[2-oxo-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-oxo-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 58106002) has the molecular formula C18H9F15O6 and a molecular weight of 606.23 g/mol. Its IUPAC name is [2-oxo-2-[2-oxo-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-oxo-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 CID58106002
Molecular FormulaC18H9F15O6
Molecular Weight606.23 g/mol
Exact Mass606.02
IUPAC Name[2-oxo-2-[2-oxo-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)OCC(=O)OC12C(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/C18H9F15O6/c1-5(2)8(36)38-3-6(34)37-4-7(35)39-12-16(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/h1,3-4H2,2H3
InChIKeyJRDGYGBPYPLBPM-UHFFFAOYSA-N
XLogP3.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-[2-oxo-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-oxo-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-oxo-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 58106002) is [2-oxo-2-[2-oxo-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-oxo-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-oxo-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)OCC(=O)OC12C(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-oxo-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 JRDGYGBPYPLBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F15O6/c1-5(2)8(36)38-3-6(34)37-4-7(35)39-12-16(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/h1,3-4H2,2H3.
What are the key properties of [2-oxo-2-[2-oxo-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-oxo-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 606.23 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-oxo-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 58106002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).