4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one

C13H20N2O2 — CID 70259226

IUPAC4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one
SMILESCCCCc1ncc(CCC(C)=O)n1C(C)=O
InChIInChI=1S/C13H20N2O2/c1-4-5-6-13-14-9-12(8-7-10(2)16)15(13)11(3)17/h9H,4-8H2,1-3H3
InChIKeyLLMHLUBFEMKXHS-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.41
Rot. Bonds6

About 4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one

4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one (PubChem CID 70259226) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one
PubChem CID70259226
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one
SMILESCCCCc1ncc(CCC(C)=O)n1C(C)=O
InChIInChI=1S/C13H20N2O2/c1-4-5-6-13-14-9-12(8-7-10(2)16)15(13)11(3)17/h9H,4-8H2,1-3H3
InChIKeyLLMHLUBFEMKXHS-UHFFFAOYSA-N
XLogP2.41
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one?
The IUPAC name of 4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one (CID 70259226) is 4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one.
What is the SMILES notation for 4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one?
The canonical SMILES for 4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one is CCCCc1ncc(CCC(C)=O)n1C(C)=O.
What is the InChIKey of 4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one?
The InChIKey is LLMHLUBFEMKXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-4-5-6-13-14-9-12(8-7-10(2)16)15(13)11(3)17/h9H,4-8H2,1-3H3.
What are the key properties of 4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one?
4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-2-butylimidazol-4-yl)butan-2-one is sourced from PubChem (CID 70259226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).