butyl 2-(3-methyl-2H-imidazol-1-yl)acetate

C10H18N2O2 — CID 67349952

IUPACbutyl 2-(3-methyl-2H-imidazol-1-yl)acetate
SMILESCCCCOC(=O)CN1C=CN(C)C1
InChIInChI=1S/C10H18N2O2/c1-3-4-7-14-10(13)8-12-6-5-11(2)9-12/h5-6H,3-4,7-9H2,1-2H3
InChIKeyYBEXJWCGKQVAJG-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.01
Rot. Bonds5

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

butyl 2-(3-methyl-2H-imidazol-1-yl)acetate (PubChem CID 67349952) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is butyl 2-(3-methyl-2H-imidazol-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-methyl-2H-imidazol-1-yl)acetate
PubChem CID67349952
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namebutyl 2-(3-methyl-2H-imidazol-1-yl)acetate
SMILESCCCCOC(=O)CN1C=CN(C)C1
InChIInChI=1S/C10H18N2O2/c1-3-4-7-14-10(13)8-12-6-5-11(2)9-12/h5-6H,3-4,7-9H2,1-2H3
InChIKeyYBEXJWCGKQVAJG-UHFFFAOYSA-N
XLogP1.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-methyl-2H-imidazol-1-yl)acetate?
The IUPAC name of butyl 2-(3-methyl-2H-imidazol-1-yl)acetate (CID 67349952) is butyl 2-(3-methyl-2H-imidazol-1-yl)acetate.
What is the SMILES notation for butyl 2-(3-methyl-2H-imidazol-1-yl)acetate?
The canonical SMILES for butyl 2-(3-methyl-2H-imidazol-1-yl)acetate is CCCCOC(=O)CN1C=CN(C)C1.
What is the InChIKey of butyl 2-(3-methyl-2H-imidazol-1-yl)acetate?
The InChIKey is YBEXJWCGKQVAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-3-4-7-14-10(13)8-12-6-5-11(2)9-12/h5-6H,3-4,7-9H2,1-2H3.
What are the key properties of butyl 2-(3-methyl-2H-imidazol-1-yl)acetate?
butyl 2-(3-methyl-2H-imidazol-1-yl)acetate has a molecular weight of 198.27 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-methyl-2H-imidazol-1-yl)acetate is sourced from PubChem (CID 67349952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).