3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium

C12H27NO4 — CID 118645048

IUPAC3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium
SMILESCCC[N+](C)(C)C.COCCOCCC(=O)[O-]
InChIInChI=1S/C6H16N.C6H12O4/c1-5-6-7(2,3)4;1-9-4-5-10-3-2-6(7)8/h5-6H2,1-4H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeySXXRNCKFKVSXPU-UHFFFAOYSA-M
MW249.35 g/mol
LogP-0.11
Rot. Bonds8

About 3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium

3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium (PubChem CID 118645048) has the molecular formula C12H27NO4 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium.

Molecular Properties

Compound Name3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium
PubChem CID118645048
Molecular FormulaC12H27NO4
Molecular Weight249.35 g/mol
Exact Mass249.19
IUPAC Name3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium
SMILESCCC[N+](C)(C)C.COCCOCCC(=O)[O-]
InChIInChI=1S/C6H16N.C6H12O4/c1-5-6-7(2,3)4;1-9-4-5-10-3-2-6(7)8/h5-6H2,1-4H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeySXXRNCKFKVSXPU-UHFFFAOYSA-M
XLogP-0.11
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 5-0.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium?
The IUPAC name of 3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium (CID 118645048) is 3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium.
What is the SMILES notation for 3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium?
The canonical SMILES for 3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium is CCC[N+](C)(C)C.COCCOCCC(=O)[O-].
What is the InChIKey of 3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium?
The InChIKey is SXXRNCKFKVSXPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16N.C6H12O4/c1-5-6-7(2,3)4;1-9-4-5-10-3-2-6(7)8/h5-6H2,1-4H3;2-5H2,1H3,(H,7,8)/q+1;/p-1.
What are the key properties of 3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium?
3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium has a molecular weight of 249.35 g/mol, XLogP of -0.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)propanoate;trimethyl(propyl)azanium is sourced from PubChem (CID 118645048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).