2-(triethylazaniumyl)acetate

C8H17NO2 — CID 11298120

IUPAC2-(triethylazaniumyl)acetate
SMILESCC[N+](CC)(CC)CC(=O)[O-]
InChIInChI=1S/C8H17NO2/c1-4-9(5-2,6-3)7-8(10)11/h4-7H2,1-3H3
InChIKeyHWQBONCHPDJRCV-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.39
Rot. Bonds5

About 2-(triethylazaniumyl)acetate

2-(triethylazaniumyl)acetate (PubChem CID 11298120) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-(triethylazaniumyl)acetate.

Molecular Properties

Compound Name2-(triethylazaniumyl)acetate
PubChem CID11298120
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name2-(triethylazaniumyl)acetate
SMILESCC[N+](CC)(CC)CC(=O)[O-]
InChIInChI=1S/C8H17NO2/c1-4-9(5-2,6-3)7-8(10)11/h4-7H2,1-3H3
InChIKeyHWQBONCHPDJRCV-UHFFFAOYSA-N
XLogP-0.39
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(triethylazaniumyl)acetate?
The IUPAC name of 2-(triethylazaniumyl)acetate (CID 11298120) is 2-(triethylazaniumyl)acetate.
What is the SMILES notation for 2-(triethylazaniumyl)acetate?
The canonical SMILES for 2-(triethylazaniumyl)acetate is CC[N+](CC)(CC)CC(=O)[O-].
What is the InChIKey of 2-(triethylazaniumyl)acetate?
The InChIKey is HWQBONCHPDJRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-4-9(5-2,6-3)7-8(10)11/h4-7H2,1-3H3.
What are the key properties of 2-(triethylazaniumyl)acetate?
2-(triethylazaniumyl)acetate has a molecular weight of 159.23 g/mol, XLogP of -0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triethylazaniumyl)acetate is sourced from PubChem (CID 11298120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).