9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid

C13H18N2O5 — CID 159678656

IUPAC9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid
SMILESO=C(O)CCCCCCC(=O)Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O5/c16-10(5-3-1-2-4-6-11(17)18)7-9-8-14-13(20)15-12(9)19/h8H,1-7H2,(H,17,18)(H2,14,15,19,20)
InChIKeyNJSDWQJHYZLINY-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.60
Rot. Bonds9

About 9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid

9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid (PubChem CID 159678656) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid.

Molecular Properties

Compound Name9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid
PubChem CID159678656
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid
SMILESO=C(O)CCCCCCC(=O)Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O5/c16-10(5-3-1-2-4-6-11(17)18)7-9-8-14-13(20)15-12(9)19/h8H,1-7H2,(H,17,18)(H2,14,15,19,20)
InChIKeyNJSDWQJHYZLINY-UHFFFAOYSA-N
XLogP0.60
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(2,4-dioxo-1H-pyrimidin-5-yl)-N-hydroxy-7-oxooctanamide
CID 167640955
CID 158810794
CID 158810794
bis(5-(hydroxymethyl)-1H-pyrimidine-2,4-dione);hydrate
CID 70550921
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]butanoic acid
CID 43351308
8-oxo-9-phenylnonanoic acid
CID 58119944
3-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxypropanoic acid
CID 130387264
S-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl] ethanethioate
CID 91621964
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid?
The IUPAC name of 9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid (CID 159678656) is 9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid.
What is the SMILES notation for 9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid?
The canonical SMILES for 9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid is O=C(O)CCCCCCC(=O)Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid?
The InChIKey is NJSDWQJHYZLINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c16-10(5-3-1-2-4-6-11(17)18)7-9-8-14-13(20)15-12(9)19/h8H,1-7H2,(H,17,18)(H2,14,15,19,20).
What are the key properties of 9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid?
9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dioxo-1H-pyrimidin-5-yl)-8-oxononanoic acid is sourced from PubChem (CID 159678656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).