2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate

C12H25BF4N2O — CID 158468851

IUPAC2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate
SMILESCCC(C)OC(C)CC.C[n+]1cc[nH]c1.F[B-](F)(F)F
InChIInChI=1S/C8H18O.C4H6N2.BF4/c1-5-7(3)9-8(4)6-2;1-6-3-2-5-4-6;2-1(3,4)5/h7-8H,5-6H2,1-4H3;2-4H,1H3;/q;;-1/p+1
InChIKeyHGCCYTRMTRWFJN-UHFFFAOYSA-O
MW300.15 g/mol
LogP3.74
Rot. Bonds4

About 2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate

2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate (PubChem CID 158468851) has the molecular formula C12H25BF4N2O and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate.

Molecular Properties

Compound Name2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate
PubChem CID158468851
Molecular FormulaC12H25BF4N2O
Molecular Weight300.15 g/mol
Exact Mass300.20
IUPAC Name2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate
SMILESCCC(C)OC(C)CC.C[n+]1cc[nH]c1.F[B-](F)(F)F
InChIInChI=1S/C8H18O.C4H6N2.BF4/c1-5-7(3)9-8(4)6-2;1-6-3-2-5-4-6;2-1(3,4)5/h7-8H,5-6H2,1-4H3;2-4H,1H3;/q;;-1/p+1
InChIKeyHGCCYTRMTRWFJN-UHFFFAOYSA-O
XLogP3.74
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 158541520
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dihydrogen phosphate;3-methyl-1H-imidazol-3-ium
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CID 88614162
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CID 159363106
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CID 158499664

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate?
The IUPAC name of 2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate (CID 158468851) is 2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate.
What is the SMILES notation for 2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate?
The canonical SMILES for 2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate is CCC(C)OC(C)CC.C[n+]1cc[nH]c1.F[B-](F)(F)F.
What is the InChIKey of 2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate?
The InChIKey is HGCCYTRMTRWFJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18O.C4H6N2.BF4/c1-5-7(3)9-8(4)6-2;1-6-3-2-5-4-6;2-1(3,4)5/h7-8H,5-6H2,1-4H3;2-4H,1H3;/q;;-1/p+1.
What are the key properties of 2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate?
2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate has a molecular weight of 300.15 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxybutane;3-methyl-1H-imidazol-3-ium;tetrafluoroborate is sourced from PubChem (CID 158468851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).