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

C15H22N2O4 — CID 6477693

IUPAC[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate
SMILESCCCCCC(=O)OC/C=C/Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C15H22N2O4/c1-3-4-5-8-13(18)21-10-7-6-9-17-11-12(2)14(19)16-15(17)20/h6-7,11H,3-5,8-10H2,1-2H3,(H,16,19,20)/b7-6+
InChIKeyOJLHRPNMBHLQDD-VOTSOKGWSA-N
MW294.35 g/mol
LogP1.52
Rot. Bonds8

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

[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate (PubChem CID 6477693) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate.

Molecular Properties

Compound Name[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate
PubChem CID6477693
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate
SMILESCCCCCC(=O)OC/C=C/Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C15H22N2O4/c1-3-4-5-8-13(18)21-10-7-6-9-17-11-12(2)14(19)16-15(17)20/h6-7,11H,3-5,8-10H2,1-2H3,(H,16,19,20)/b7-6+
InChIKeyOJLHRPNMBHLQDD-VOTSOKGWSA-N
XLogP1.52
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.52
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] hexanoate?
The IUPAC name of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate (CID 6477693) is [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate.
What is the SMILES notation for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate?
The canonical SMILES for [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is OJLHRPNMBHLQDD-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-4-5-8-13(18)21-10-7-6-9-17-11-12(2)14(19)16-15(17)20/h6-7,11H,3-5,8-10H2,1-2H3,(H,16,19,20)/b7-6+.
What are the key properties of [(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate?
[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] hexanoate has a molecular weight of 294.35 g/mol, XLogP of 1.52, 8 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] hexanoate is sourced from PubChem (CID 6477693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).