propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate

C11H16N2O3 — CID 66117032

IUPACpropyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1cncn1C
InChIInChI=1S/C11H16N2O3/c1-3-6-16-11(15)5-4-10(14)9-7-12-8-13(9)2/h7-8H,3-6H2,1-2H3
InChIKeyPRDUGADRUBAFEI-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.34
Rot. Bonds6

About propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate

propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate (PubChem CID 66117032) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate
PubChem CID66117032
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namepropyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1cncn1C
InChIInChI=1S/C11H16N2O3/c1-3-6-16-11(15)5-4-10(14)9-7-12-8-13(9)2/h7-8H,3-6H2,1-2H3
InChIKeyPRDUGADRUBAFEI-UHFFFAOYSA-N
XLogP1.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The IUPAC name of propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate (CID 66117032) is propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The canonical SMILES for propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate is CCCOC(=O)CCC(=O)c1cncn1C.
What is the InChIKey of propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate?
The InChIKey is PRDUGADRUBAFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-6-16-11(15)5-4-10(14)9-7-12-8-13(9)2/h7-8H,3-6H2,1-2H3.
What are the key properties of propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate?
propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate has a molecular weight of 224.26 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-methylimidazol-4-yl)-4-oxobutanoate is sourced from PubChem (CID 66117032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).