(1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate

C12H18N2O3 — CID 150107142

IUPAC(1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate
SMILESCCCCc1nc(OC(C)=O)c(C)n1C(C)=O
InChIInChI=1S/C12H18N2O3/c1-5-6-7-11-13-12(17-10(4)16)8(2)14(11)9(3)15/h5-7H2,1-4H3
InChIKeyDWMCGSWMTIVLEG-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.12
Rot. Bonds4

About (1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate

(1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate (PubChem CID 150107142) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate.

Molecular Properties

Compound Name(1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate
PubChem CID150107142
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate
SMILESCCCCc1nc(OC(C)=O)c(C)n1C(C)=O
InChIInChI=1S/C12H18N2O3/c1-5-6-7-11-13-12(17-10(4)16)8(2)14(11)9(3)15/h5-7H2,1-4H3
InChIKeyDWMCGSWMTIVLEG-UHFFFAOYSA-N
XLogP2.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate?
The IUPAC name of (1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate (CID 150107142) is (1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate.
What is the SMILES notation for (1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate?
The canonical SMILES for (1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate is CCCCc1nc(OC(C)=O)c(C)n1C(C)=O.
What is the InChIKey of (1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate?
The InChIKey is DWMCGSWMTIVLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-5-6-7-11-13-12(17-10(4)16)8(2)14(11)9(3)15/h5-7H2,1-4H3.
What are the key properties of (1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate?
(1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate has a molecular weight of 238.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-2-butyl-5-methylimidazol-4-yl) acetate is sourced from PubChem (CID 150107142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).