3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium

C14H29NO5 — CID 118645054

IUPAC3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
SMILESCOCCOCCC(=O)[O-].COCC[N+]1(C)CCCC1
InChIInChI=1S/C8H18NO.C6H12O4/c1-9(7-8-10-2)5-3-4-6-9;1-9-4-5-10-3-2-6(7)8/h3-8H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyOKBQTZOZQMHKAX-UHFFFAOYSA-M
MW291.39 g/mol
LogP-0.34
Rot. Bonds9

About 3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium

3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium (PubChem CID 118645054) has the molecular formula C14H29NO5 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
PubChem CID118645054
Molecular FormulaC14H29NO5
Molecular Weight291.39 g/mol
Exact Mass291.20
IUPAC Name3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
SMILESCOCCOCCC(=O)[O-].COCC[N+]1(C)CCCC1
InChIInChI=1S/C8H18NO.C6H12O4/c1-9(7-8-10-2)5-3-4-6-9;1-9-4-5-10-3-2-6(7)8/h3-8H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyOKBQTZOZQMHKAX-UHFFFAOYSA-M
XLogP-0.34
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 5-0.34
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
The IUPAC name of 3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium (CID 118645054) is 3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
The canonical SMILES for 3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium is COCCOCCC(=O)[O-].COCC[N+]1(C)CCCC1.
What is the InChIKey of 3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
The InChIKey is OKBQTZOZQMHKAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.C6H12O4/c1-9(7-8-10-2)5-3-4-6-9;1-9-4-5-10-3-2-6(7)8/h3-8H2,1-2H3;2-5H2,1H3,(H,7,8)/q+1;/p-1.
What are the key properties of 3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium has a molecular weight of 291.39 g/mol, XLogP of -0.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)propanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 118645054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).