4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid

C12H18N2O4 — CID 76940896

IUPAC4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCCCCC1(C)NC(=O)N(CC=CC(=O)O)C1=O
InChIInChI=1S/C12H18N2O4/c1-3-4-7-12(2)10(17)14(11(18)13-12)8-5-6-9(15)16/h5-6H,3-4,7-8H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyATJNNJHGCPYBMV-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.13
Rot. Bonds6

About 4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid

4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid (PubChem CID 76940896) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
PubChem CID76940896
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCCCCC1(C)NC(=O)N(CC=CC(=O)O)C1=O
InChIInChI=1S/C12H18N2O4/c1-3-4-7-12(2)10(17)14(11(18)13-12)8-5-6-9(15)16/h5-6H,3-4,7-8H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyATJNNJHGCPYBMV-UHFFFAOYSA-N
XLogP1.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid (CID 76940896) is 4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid is CCCCC1(C)NC(=O)N(CC=CC(=O)O)C1=O.
What is the InChIKey of 4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The InChIKey is ATJNNJHGCPYBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-4-7-12(2)10(17)14(11(18)13-12)8-5-6-9(15)16/h5-6H,3-4,7-8H2,1-2H3,(H,13,18)(H,15,16).
What are the key properties of 4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 76940896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).