2,3,4-trimethyloxonin-1-ium tetrafluoroborate

C11H15BF4O — CID 173335779

IUPAC2,3,4-trimethyloxonin-1-ium tetrafluoroborate
SMILESCc1ccccc[oH+]c(C)c1C.F[B-](F)(F)F
InChIInChI=1S/C11H14O.BF4/c1-9-7-5-4-6-8-12-11(3)10(9)2;2-1(3,4)5/h4-8H,1-3H3;/q;-1/p+1
InChIKeyWGAQNQIDHOBBAB-UHFFFAOYSA-O
MW250.04 g/mol
LogP4.74
Rot. Bonds

About 2,3,4-trimethyloxonin-1-ium tetrafluoroborate

2,3,4-trimethyloxonin-1-ium tetrafluoroborate (PubChem CID 173335779) has the molecular formula C11H15BF4O and a molecular weight of 250.04 g/mol. Its IUPAC name is 2,3,4-trimethyloxonin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name2,3,4-trimethyloxonin-1-ium tetrafluoroborate
PubChem CID173335779
Molecular FormulaC11H15BF4O
Molecular Weight250.04 g/mol
Exact Mass250.12
IUPAC Name2,3,4-trimethyloxonin-1-ium tetrafluoroborate
SMILESCc1ccccc[oH+]c(C)c1C.F[B-](F)(F)F
InChIInChI=1S/C11H14O.BF4/c1-9-7-5-4-6-8-12-11(3)10(9)2;2-1(3,4)5/h4-8H,1-3H3;/q;-1/p+1
InChIKeyWGAQNQIDHOBBAB-UHFFFAOYSA-O
XLogP4.74
TPSA12.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyloxonin-1-ium tetrafluoroborate?
The IUPAC name of 2,3,4-trimethyloxonin-1-ium tetrafluoroborate (CID 173335779) is 2,3,4-trimethyloxonin-1-ium tetrafluoroborate.
What is the SMILES notation for 2,3,4-trimethyloxonin-1-ium tetrafluoroborate?
The canonical SMILES for 2,3,4-trimethyloxonin-1-ium tetrafluoroborate is Cc1ccccc[oH+]c(C)c1C.F[B-](F)(F)F.
What is the InChIKey of 2,3,4-trimethyloxonin-1-ium tetrafluoroborate?
The InChIKey is WGAQNQIDHOBBAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14O.BF4/c1-9-7-5-4-6-8-12-11(3)10(9)2;2-1(3,4)5/h4-8H,1-3H3;/q;-1/p+1.
What are the key properties of 2,3,4-trimethyloxonin-1-ium tetrafluoroborate?
2,3,4-trimethyloxonin-1-ium tetrafluoroborate has a molecular weight of 250.04 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyloxonin-1-ium tetrafluoroborate is sourced from PubChem (CID 173335779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).