1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate

C15H28N2O4 — CID 118645085

IUPAC1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate
SMILESCCCCn1cc[n+](C)c1.CCOCCOCCC(=O)[O-]
InChIInChI=1S/C8H15N2.C7H14O4/c1-3-4-5-10-7-6-9(2)8-10;1-2-10-5-6-11-4-3-7(8)9/h6-8H,3-5H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1
InChIKeyOIKVIOXLBATICP-UHFFFAOYSA-M
MW300.40 g/mol
LogP0.29
Rot. Bonds10

About 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate

1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate (PubChem CID 118645085) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate
PubChem CID118645085
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate
SMILESCCCCn1cc[n+](C)c1.CCOCCOCCC(=O)[O-]
InChIInChI=1S/C8H15N2.C7H14O4/c1-3-4-5-10-7-6-9(2)8-10;1-2-10-5-6-11-4-3-7(8)9/h6-8H,3-5H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1
InChIKeyOIKVIOXLBATICP-UHFFFAOYSA-M
XLogP0.29
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium
CID 118645403
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
3-(2-ethoxyethoxy)propanoate;1-(2-ethoxyethyl)-3-ethylimidazol-1-ium
CID 118645263
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;3-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 162254681
2-dodecoxy-2-oxoacetate;1-dodecyl-3-methylimidazol-3-ium
CID 90091614
1-butyl-3-methylimidazol-3-ium;dihydrogen phosphite
CID 87096076
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate (CID 118645085) is 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate is CCCCn1cc[n+](C)c1.CCOCCOCCC(=O)[O-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate?
The InChIKey is OIKVIOXLBATICP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C7H14O4/c1-3-4-5-10-7-6-9(2)8-10;1-2-10-5-6-11-4-3-7(8)9/h6-8H,3-5H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate?
1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate has a molecular weight of 300.40 g/mol, XLogP of 0.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate is sourced from PubChem (CID 118645085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).