(E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid

C11H16N2O3 — CID 80579384

IUPAC(E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid
SMILESCCCn1ccn(C/C(C)=C/C(=O)O)c1=O
InChIInChI=1S/C11H16N2O3/c1-3-4-12-5-6-13(11(12)16)8-9(2)7-10(14)15/h5-7H,3-4,8H2,1-2H3,(H,14,15)/b9-7+
InChIKeyXCLRCZZOFDGNSP-VQHVLOKHSA-N
MW224.26 g/mol
LogP1.09
Rot. Bonds5

About (E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid

(E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid (PubChem CID 80579384) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid
PubChem CID80579384
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid
SMILESCCCn1ccn(C/C(C)=C/C(=O)O)c1=O
InChIInChI=1S/C11H16N2O3/c1-3-4-12-5-6-13(11(12)16)8-9(2)7-10(14)15/h5-7H,3-4,8H2,1-2H3,(H,14,15)/b9-7+
InChIKeyXCLRCZZOFDGNSP-VQHVLOKHSA-N
XLogP1.09
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid (CID 80579384) is (E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid is CCCn1ccn(C/C(C)=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid?
The InChIKey is XCLRCZZOFDGNSP-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-4-12-5-6-13(11(12)16)8-9(2)7-10(14)15/h5-7H,3-4,8H2,1-2H3,(H,14,15)/b9-7+.
What are the key properties of (E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid?
(E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 80579384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).