1-octyl-2,4-dioxopyrimidine-5-carboxylic acid

C13H20N2O4 — CID 20540629

IUPAC1-octyl-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O4/c1-2-3-4-5-6-7-8-15-9-10(12(17)18)11(16)14-13(15)19/h9H,2-8H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyHLMNOBUJMGSSMQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.60
Rot. Bonds8

About 1-octyl-2,4-dioxopyrimidine-5-carboxylic acid

1-octyl-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 20540629) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-octyl-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-octyl-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID20540629
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-octyl-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCCCCCCCCn1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O4/c1-2-3-4-5-6-7-8-15-9-10(12(17)18)11(16)14-13(15)19/h9H,2-8H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyHLMNOBUJMGSSMQ-UHFFFAOYSA-N
XLogP1.60
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-octyl-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-octyl-2,4-dioxopyrimidine-5-carboxylic acid (CID 20540629) is 1-octyl-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-octyl-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-octyl-2,4-dioxopyrimidine-5-carboxylic acid is CCCCCCCCn1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-octyl-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is HLMNOBUJMGSSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-3-4-5-6-7-8-15-9-10(12(17)18)11(16)14-13(15)19/h9H,2-8H2,1H3,(H,17,18)(H,14,16,19).
What are the key properties of 1-octyl-2,4-dioxopyrimidine-5-carboxylic acid?
1-octyl-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 20540629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).