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

C12H18N2O3 — CID 80579252

IUPAC(Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid
SMILESCCCn1ccn(C/C=C(/CC)C(=O)O)c1=O
InChIInChI=1S/C12H18N2O3/c1-3-6-13-8-9-14(12(13)17)7-5-10(4-2)11(15)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,15,16)/b10-5-
InChIKeyGQDFKCUNPULPFO-YHYXMXQVSA-N
MW238.29 g/mol
LogP1.48
Rot. Bonds6

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

(Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid (PubChem CID 80579252) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid
PubChem CID80579252
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid
SMILESCCCn1ccn(C/C=C(/CC)C(=O)O)c1=O
InChIInChI=1S/C12H18N2O3/c1-3-6-13-8-9-14(12(13)17)7-5-10(4-2)11(15)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,15,16)/b10-5-
InChIKeyGQDFKCUNPULPFO-YHYXMXQVSA-N
XLogP1.48
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.48
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-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid (CID 80579252) is (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid is CCCn1ccn(C/C=C(/CC)C(=O)O)c1=O.
What is the InChIKey of (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid?
The InChIKey is GQDFKCUNPULPFO-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-6-13-8-9-14(12(13)17)7-5-10(4-2)11(15)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,15,16)/b10-5-.
What are the key properties of (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid?
(Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 80579252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).