[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate

C16H23FN2O5 — CID 169034539

IUPAC[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C16H23FN2O5/c1-11(2)15(22)24-9-7-5-3-4-6-8-13(20)19-10-12(17)14(21)18-16(19)23/h10-11H,3-9H2,1-2H3,(H,18,21,23)
InChIKeyKUDMLOYOVPFTHR-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.86
Rot. Bonds9

About [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate

[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate (PubChem CID 169034539) has the molecular formula C16H23FN2O5 and a molecular weight of 342.37 g/mol. Its IUPAC name is [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate.

Molecular Properties

Compound Name[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate
PubChem CID169034539
Molecular FormulaC16H23FN2O5
Molecular Weight342.37 g/mol
Exact Mass342.16
IUPAC Name[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C16H23FN2O5/c1-11(2)15(22)24-9-7-5-3-4-6-8-13(20)19-10-12(17)14(21)18-16(19)23/h10-11H,3-9H2,1-2H3,(H,18,21,23)
InChIKeyKUDMLOYOVPFTHR-UHFFFAOYSA-N
XLogP1.86
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate?
The IUPAC name of [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate (CID 169034539) is [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate.
What is the SMILES notation for [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate?
The canonical SMILES for [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate is CC(C)C(=O)OCCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate?
The InChIKey is KUDMLOYOVPFTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O5/c1-11(2)15(22)24-9-7-5-3-4-6-8-13(20)19-10-12(17)14(21)18-16(19)23/h10-11H,3-9H2,1-2H3,(H,18,21,23).
What are the key properties of [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate?
[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate has a molecular weight of 342.37 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylpropanoate is sourced from PubChem (CID 169034539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).