[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate

C16H19F3O5 — CID 58225789

IUPAC[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)F
InChIInChI=1S/C16H19F3O5/c1-8(16(17,18)19)14(22)23-7-12(20)24-15-4-9-2-10(5-15)13(21)11(3-9)6-15/h8-11H,2-7H2,1H3
InChIKeyMKJSGHRDRXOPNS-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.42
Rot. Bonds4

About [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate

[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 58225789) has the molecular formula C16H19F3O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
PubChem CID58225789
Molecular FormulaC16H19F3O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)F
InChIInChI=1S/C16H19F3O5/c1-8(16(17,18)19)14(22)23-7-12(20)24-15-4-9-2-10(5-15)13(21)11(3-9)6-15/h8-11H,2-7H2,1H3
InChIKeyMKJSGHRDRXOPNS-UHFFFAOYSA-N
XLogP2.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate (CID 58225789) is [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OCC(=O)OC12CC3CC(C1)C(=O)C(C3)C2)C(F)(F)F.
What is the InChIKey of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is MKJSGHRDRXOPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5/c1-8(16(17,18)19)14(22)23-7-12(20)24-15-4-9-2-10(5-15)13(21)11(3-9)6-15/h8-11H,2-7H2,1H3.
What are the key properties of [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate?
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 348.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 58225789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).