butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate

C13H22N2O2 — CID 164863143

IUPACbutyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate
SMILESCCCCOC(=O)C(C)c1nc(CC)[nH]c1C
InChIInChI=1S/C13H22N2O2/c1-5-7-8-17-13(16)9(3)12-10(4)14-11(6-2)15-12/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyQCAGPKGXBXRZGV-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.73
Rot. Bonds6

About butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate

butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate (PubChem CID 164863143) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate
PubChem CID164863143
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namebutyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate
SMILESCCCCOC(=O)C(C)c1nc(CC)[nH]c1C
InChIInChI=1S/C13H22N2O2/c1-5-7-8-17-13(16)9(3)12-10(4)14-11(6-2)15-12/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyQCAGPKGXBXRZGV-UHFFFAOYSA-N
XLogP2.73
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate
CID 175754956
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
butyl 2-trimethylsilyloxypropanoate
CID 88549339
butyl 2-acetyl-3-oxobutanoate
CID 4571459
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 141414093
2-aminoethyl 2-methylpropanoate;butyl 2-methylpropanoate
CID 159728832

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate?
The IUPAC name of butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate (CID 164863143) is butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate.
What is the SMILES notation for butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate?
The canonical SMILES for butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate is CCCCOC(=O)C(C)c1nc(CC)[nH]c1C.
What is the InChIKey of butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate?
The InChIKey is QCAGPKGXBXRZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-7-8-17-13(16)9(3)12-10(4)14-11(6-2)15-12/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate?
butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate has a molecular weight of 238.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)propanoate is sourced from PubChem (CID 164863143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).