3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium

C15H31NO4 — CID 118645163

IUPAC3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C)CCCC1.CCOCCOCCC(=O)[O-]
InChIInChI=1S/C8H18N.C7H14O4/c1-3-6-9(2)7-4-5-8-9;1-2-10-5-6-11-4-3-7(8)9/h3-8H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1
InChIKeyBZTDZWHTPDFKJF-UHFFFAOYSA-M
MW289.42 g/mol
LogP0.82
Rot. Bonds9

About 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium

3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium (PubChem CID 118645163) has the molecular formula C15H31NO4 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium
PubChem CID118645163
Molecular FormulaC15H31NO4
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Name3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(C)CCCC1.CCOCCOCCC(=O)[O-]
InChIInChI=1S/C8H18N.C7H14O4/c1-3-6-9(2)7-4-5-8-9;1-2-10-5-6-11-4-3-7(8)9/h3-8H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1
InChIKeyBZTDZWHTPDFKJF-UHFFFAOYSA-M
XLogP0.82
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium?
The IUPAC name of 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium (CID 118645163) is 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium.
What is the SMILES notation for 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium?
The canonical SMILES for 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium is CCC[N+]1(C)CCCC1.CCOCCOCCC(=O)[O-].
What is the InChIKey of 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium?
The InChIKey is BZTDZWHTPDFKJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N.C7H14O4/c1-3-6-9(2)7-4-5-8-9;1-2-10-5-6-11-4-3-7(8)9/h3-8H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1.
What are the key properties of 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium?
3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium has a molecular weight of 289.42 g/mol, XLogP of 0.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)propanoate;1-methyl-1-propylpyrrolidin-1-ium is sourced from PubChem (CID 118645163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).