(Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid

C11H16N2O3 — CID 80579238

IUPAC(Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid
SMILESCC/C(=C/Cn1ccn(CC)c1=O)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-3-9(10(14)15)5-6-13-8-7-12(4-2)11(13)16/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)/b9-5-
InChIKeySMYYBERISIEYIN-UITAMQMPSA-N
MW224.26 g/mol
LogP1.09
Rot. Bonds5

About (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid

(Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid (PubChem CID 80579238) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid
PubChem CID80579238
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid
SMILESCC/C(=C/Cn1ccn(CC)c1=O)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-3-9(10(14)15)5-6-13-8-7-12(4-2)11(13)16/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)/b9-5-
InChIKeySMYYBERISIEYIN-UITAMQMPSA-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 (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid (CID 80579238) is (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid is CC/C(=C/Cn1ccn(CC)c1=O)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid?
The InChIKey is SMYYBERISIEYIN-UITAMQMPSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-9(10(14)15)5-6-13-8-7-12(4-2)11(13)16/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)/b9-5-.
What are the key properties of (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid?
(Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-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 (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 80579238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).