4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride

C12H26FNO3 — CID 21289642

IUPAC4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride
SMILESCC1COC(=O)O1.CC[N+](CC)(CC)CC.[F-]
InChIInChI=1S/C8H20N.C4H6O3.FH/c1-5-9(6-2,7-3)8-4;1-3-2-6-4(5)7-3;/h5-8H2,1-4H3;3H,2H2,1H3;1H/q+1;;/p-1
InChIKeyNJDPWGOHKKOEAX-UHFFFAOYSA-M
MW251.34 g/mol
LogP-0.57
Rot. Bonds4

About 4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride

4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride (PubChem CID 21289642) has the molecular formula C12H26FNO3 and a molecular weight of 251.34 g/mol. Its IUPAC name is 4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride.

Molecular Properties

Compound Name4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride
PubChem CID21289642
Molecular FormulaC12H26FNO3
Molecular Weight251.34 g/mol
Exact Mass251.19
IUPAC Name4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride
SMILESCC1COC(=O)O1.CC[N+](CC)(CC)CC.[F-]
InChIInChI=1S/C8H20N.C4H6O3.FH/c1-5-9(6-2,7-3)8-4;1-3-2-6-4(5)7-3;/h5-8H2,1-4H3;3H,2H2,1H3;1H/q+1;;/p-1
InChIKeyNJDPWGOHKKOEAX-UHFFFAOYSA-M
XLogP-0.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride?
The IUPAC name of 4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride (CID 21289642) is 4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride.
What is the SMILES notation for 4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride?
The canonical SMILES for 4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride is CC1COC(=O)O1.CC[N+](CC)(CC)CC.[F-].
What is the InChIKey of 4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride?
The InChIKey is NJDPWGOHKKOEAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4H6O3.FH/c1-5-9(6-2,7-3)8-4;1-3-2-6-4(5)7-3;/h5-8H2,1-4H3;3H,2H2,1H3;1H/q+1;;/p-1.
What are the key properties of 4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride?
4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride has a molecular weight of 251.34 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3-dioxolan-2-one;tetraethylazanium;fluoride is sourced from PubChem (CID 21289642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).