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

C16H21FN2O5 — CID 169034517

IUPAC[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C16H21FN2O5/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/h10H,1,3-9H2,2H3,(H,18,21,23)
InChIKeyOCSIXFKPCPYAHM-UHFFFAOYSA-N
MW340.35 g/mol
LogP1.78
Rot. Bonds9

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

[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate (PubChem CID 169034517) has the molecular formula C16H21FN2O5 and a molecular weight of 340.35 g/mol. Its IUPAC name is [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate
PubChem CID169034517
Molecular FormulaC16H21FN2O5
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C16H21FN2O5/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/h10H,1,3-9H2,2H3,(H,18,21,23)
InChIKeyOCSIXFKPCPYAHM-UHFFFAOYSA-N
XLogP1.78
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methylprop-2-enoate?
The IUPAC name of [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate (CID 169034517) is [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate.
What is the SMILES notation for [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate?
The canonical SMILES for [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate is C=C(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-methylprop-2-enoate?
The InChIKey is OCSIXFKPCPYAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5/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/h10H,1,3-9H2,2H3,(H,18,21,23).
What are the key properties of [8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate?
[8-(5-fluoro-2,4-dioxopyrimidin-1-yl)-8-oxooctyl] 2-methylprop-2-enoate has a molecular weight of 340.35 g/mol, XLogP of 1.78, 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-methylprop-2-enoate is sourced from PubChem (CID 169034517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).