acetyl acetate;bis(trifluoroborane)

C4H6B2F6O3 — CID 87483459

IUPACacetyl acetate;bis(trifluoroborane)
SMILESCC(=O)OC(C)=O.FB(F)F.FB(F)F
InChIInChI=1S/C4H6O3.2BF3/c1-3(5)7-4(2)6;2*2-1(3)4/h1-2H3;;
InChIKeyKDOGKLLTLXOOMO-UHFFFAOYSA-N
MW237.70 g/mol
LogP1.86
Rot. Bonds

About acetyl acetate;bis(trifluoroborane)

acetyl acetate;bis(trifluoroborane) (PubChem CID 87483459) has the molecular formula C4H6B2F6O3 and a molecular weight of 237.70 g/mol. Its IUPAC name is acetyl acetate;bis(trifluoroborane).

Molecular Properties

Compound Nameacetyl acetate;bis(trifluoroborane)
PubChem CID87483459
Molecular FormulaC4H6B2F6O3
Molecular Weight237.70 g/mol
Exact Mass238.04
IUPAC Nameacetyl acetate;bis(trifluoroborane)
SMILESCC(=O)OC(C)=O.FB(F)F.FB(F)F
InChIInChI=1S/C4H6O3.2BF3/c1-3(5)7-4(2)6;2*2-1(3)4/h1-2H3;;
InChIKeyKDOGKLLTLXOOMO-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.70
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
acetyl acetate;carbanide;gold
CID 87857087
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;zinc;dihydrate
CID 174593639
aluminum;acetyl acetate;trichloride
CID 86584360
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676
acetyl acetate;(2,2-difluoroacetyl) 2,2-difluoroacetate
CID 138487965
acetyl acetate;actinium;deuterio(fluoro)methane;methane;propan-2-one
CID 163710007
CID 175309743
CID 175309743

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;bis(trifluoroborane)?
The IUPAC name of acetyl acetate;bis(trifluoroborane) (CID 87483459) is acetyl acetate;bis(trifluoroborane).
What is the SMILES notation for acetyl acetate;bis(trifluoroborane)?
The canonical SMILES for acetyl acetate;bis(trifluoroborane) is CC(=O)OC(C)=O.FB(F)F.FB(F)F.
What is the InChIKey of acetyl acetate;bis(trifluoroborane)?
The InChIKey is KDOGKLLTLXOOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.2BF3/c1-3(5)7-4(2)6;2*2-1(3)4/h1-2H3;;.
What are the key properties of acetyl acetate;bis(trifluoroborane)?
acetyl acetate;bis(trifluoroborane) has a molecular weight of 237.70 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;bis(trifluoroborane) is sourced from PubChem (CID 87483459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).