1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid

C13H24N2O3 — CID 162278147

IUPAC1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O.CCCCN1C=CN(C)C1
InChIInChI=1S/C8H16N2.C5H8O3/c1-3-4-5-10-7-6-9(2)8-10;1-4(6)2-3-5(7)8/h6-7H,3-5,8H2,1-2H3;2-3H2,1H3,(H,7,8)
InChIKeyHOOJAONRNCHPQL-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.90
Rot. Bonds6

About 1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid

1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid (PubChem CID 162278147) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid.

Molecular Properties

Compound Name1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid
PubChem CID162278147
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O.CCCCN1C=CN(C)C1
InChIInChI=1S/C8H16N2.C5H8O3/c1-3-4-5-10-7-6-9(2)8-10;1-4(6)2-3-5(7)8/h6-7H,3-5,8H2,1-2H3;2-3H2,1H3,(H,7,8)
InChIKeyHOOJAONRNCHPQL-UHFFFAOYSA-N
XLogP1.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid?
The IUPAC name of 1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid (CID 162278147) is 1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid.
What is the SMILES notation for 1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid?
The canonical SMILES for 1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid is CC(=O)CCC(=O)O.CCCCN1C=CN(C)C1.
What is the InChIKey of 1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid?
The InChIKey is HOOJAONRNCHPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.C5H8O3/c1-3-4-5-10-7-6-9(2)8-10;1-4(6)2-3-5(7)8/h6-7H,3-5,8H2,1-2H3;2-3H2,1H3,(H,7,8).
What are the key properties of 1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid?
1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid is sourced from PubChem (CID 162278147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).