methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate

C14H19FN2O5 — CID 11493362

IUPACmethyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H19FN2O5/c1-22-12(19)8-6-4-2-3-5-7-11(18)17-9-10(15)13(20)16-14(17)21/h9H,2-8H2,1H3,(H,16,20,21)
InChIKeyKADVYNXECHLFHM-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.22
Rot. Bonds8

About methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate

methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate (PubChem CID 11493362) has the molecular formula C14H19FN2O5 and a molecular weight of 314.31 g/mol. Its IUPAC name is methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate.

Molecular Properties

Compound Namemethyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate
PubChem CID11493362
Molecular FormulaC14H19FN2O5
Molecular Weight314.31 g/mol
Exact Mass314.13
IUPAC Namemethyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate
SMILESCOC(=O)CCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H19FN2O5/c1-22-12(19)8-6-4-2-3-5-7-11(18)17-9-10(15)13(20)16-14(17)21/h9H,2-8H2,1H3,(H,16,20,21)
InChIKeyKADVYNXECHLFHM-UHFFFAOYSA-N
XLogP1.22
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.22
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 methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate?
The IUPAC name of methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate (CID 11493362) is methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate.
What is the SMILES notation for methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate?
The canonical SMILES for methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate is COC(=O)CCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate?
The InChIKey is KADVYNXECHLFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O5/c1-22-12(19)8-6-4-2-3-5-7-11(18)17-9-10(15)13(20)16-14(17)21/h9H,2-8H2,1H3,(H,16,20,21).
What are the key properties of methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate?
methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate has a molecular weight of 314.31 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(5-fluoro-2,4-dioxopyrimidin-1-yl)-9-oxononanoate is sourced from PubChem (CID 11493362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).