(1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate

C13H22N2O3 — CID 66664433

IUPAC(1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate
SMILESCCCCN1C=CN(C)C1OC(=O)CCC(C)=O
InChIInChI=1S/C13H22N2O3/c1-4-5-8-15-10-9-14(3)13(15)18-12(17)7-6-11(2)16/h9-10,13H,4-8H2,1-3H3
InChIKeyWGTGNUDOEJPJKE-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.70
Rot. Bonds7

About (1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate

(1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate (PubChem CID 66664433) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate
PubChem CID66664433
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate
SMILESCCCCN1C=CN(C)C1OC(=O)CCC(C)=O
InChIInChI=1S/C13H22N2O3/c1-4-5-8-15-10-9-14(3)13(15)18-12(17)7-6-11(2)16/h9-10,13H,4-8H2,1-3H3
InChIKeyWGTGNUDOEJPJKE-UHFFFAOYSA-N
XLogP1.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-ethyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate
CID 66664107
(1,3-dimethyl-2H-imidazol-2-yl) 4-oxopentanoate
CID 66664733
(1-butyl-3-methyl-2H-imidazol-2-yl) pentanoate
CID 66688588
(1-butyl-3-methyl-2H-imidazol-2-yl) butanoate
CID 66707081
1-butyl-3-methyl-2H-imidazole;4-oxopentanoic acid
CID 162278147
1-ethyl-3-methyl-2H-imidazole;4-oxopentanoic acid
CID 162278148

Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate (CID 66664433) is (1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate is CCCCN1C=CN(C)C1OC(=O)CCC(C)=O.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate?
The InChIKey is WGTGNUDOEJPJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-5-8-15-10-9-14(3)13(15)18-12(17)7-6-11(2)16/h9-10,13H,4-8H2,1-3H3.
What are the key properties of (1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate?
(1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate has a molecular weight of 254.33 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-2H-imidazol-2-yl) 4-oxopentanoate is sourced from PubChem (CID 66664433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).