(3-acetyl-2-butylimidazol-4-yl)methyl acetate

C12H18N2O3 — CID 19793547

IUPAC(3-acetyl-2-butylimidazol-4-yl)methyl acetate
SMILESCCCCc1ncc(COC(C)=O)n1C(C)=O
InChIInChI=1S/C12H18N2O3/c1-4-5-6-12-13-7-11(8-17-10(3)16)14(12)9(2)15/h7H,4-6,8H2,1-3H3
InChIKeyRNLUGWKQXKQHMQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.95
Rot. Bonds5

About (3-acetyl-2-butylimidazol-4-yl)methyl acetate

(3-acetyl-2-butylimidazol-4-yl)methyl acetate (PubChem CID 19793547) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (3-acetyl-2-butylimidazol-4-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyl-2-butylimidazol-4-yl)methyl acetate
PubChem CID19793547
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(3-acetyl-2-butylimidazol-4-yl)methyl acetate
SMILESCCCCc1ncc(COC(C)=O)n1C(C)=O
InChIInChI=1S/C12H18N2O3/c1-4-5-6-12-13-7-11(8-17-10(3)16)14(12)9(2)15/h7H,4-6,8H2,1-3H3
InChIKeyRNLUGWKQXKQHMQ-UHFFFAOYSA-N
XLogP1.95
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2-butylimidazol-4-yl)methyl acetate?
The IUPAC name of (3-acetyl-2-butylimidazol-4-yl)methyl acetate (CID 19793547) is (3-acetyl-2-butylimidazol-4-yl)methyl acetate.
What is the SMILES notation for (3-acetyl-2-butylimidazol-4-yl)methyl acetate?
The canonical SMILES for (3-acetyl-2-butylimidazol-4-yl)methyl acetate is CCCCc1ncc(COC(C)=O)n1C(C)=O.
What is the InChIKey of (3-acetyl-2-butylimidazol-4-yl)methyl acetate?
The InChIKey is RNLUGWKQXKQHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-5-6-12-13-7-11(8-17-10(3)16)14(12)9(2)15/h7H,4-6,8H2,1-3H3.
What are the key properties of (3-acetyl-2-butylimidazol-4-yl)methyl acetate?
(3-acetyl-2-butylimidazol-4-yl)methyl acetate has a molecular weight of 238.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2-butylimidazol-4-yl)methyl acetate is sourced from PubChem (CID 19793547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).