[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate

C21H34N2O4 — CID 6477694

IUPAC[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC/C=C/Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C21H34N2O4/c1-3-4-5-6-7-8-9-10-11-14-19(24)27-16-13-12-15-23-17-18(2)20(25)22-21(23)26/h12-13,17H,3-11,14-16H2,1-2H3,(H,22,25,26)/b13-12+
InChIKeyIFKQQLBRBXUJJM-OUKQBFOZSA-N
MW378.51 g/mol
LogP3.87
Rot. Bonds14

About [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate

[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate (PubChem CID 6477694) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate.

Molecular Properties

Compound Name[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate
PubChem CID6477694
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC/C=C/Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C21H34N2O4/c1-3-4-5-6-7-8-9-10-11-14-19(24)27-16-13-12-15-23-17-18(2)20(25)22-21(23)26/h12-13,17H,3-11,14-16H2,1-2H3,(H,22,25,26)/b13-12+
InChIKeyIFKQQLBRBXUJJM-OUKQBFOZSA-N
XLogP3.87
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate?
The IUPAC name of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate (CID 6477694) is [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate.
What is the SMILES notation for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate?
The canonical SMILES for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate is CCCCCCCCCCCC(=O)OC/C=C/Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate?
The InChIKey is IFKQQLBRBXUJJM-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-3-4-5-6-7-8-9-10-11-14-19(24)27-16-13-12-15-23-17-18(2)20(25)22-21(23)26/h12-13,17H,3-11,14-16H2,1-2H3,(H,22,25,26)/b13-12+.
What are the key properties of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate?
[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate has a molecular weight of 378.51 g/mol, XLogP of 3.87, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] dodecanoate is sourced from PubChem (CID 6477694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).