barium(2+);bis(2-methylpropanoate)

C8H14BaO4 — CID 23219604

IUPACbarium(2+);bis(2-methylpropanoate)
SMILESCC(C)C(=O)[O-].CC(C)C(=O)[O-].[Ba+2]
InChIInChI=1S/2C4H8O2.Ba/c2*1-3(2)4(5)6;/h2*3H,1-2H3,(H,5,6);/q;;+2/p-2
InChIKeyIYCOKNUTJXHELP-UHFFFAOYSA-L
MW311.52 g/mol
LogP-1.60
Rot. Bonds2

About barium(2+);bis(2-methylpropanoate)

barium(2+);bis(2-methylpropanoate) (PubChem CID 23219604) has the molecular formula C8H14BaO4 and a molecular weight of 311.52 g/mol. Its IUPAC name is barium(2+);bis(2-methylpropanoate).

Molecular Properties

Compound Namebarium(2+);bis(2-methylpropanoate)
PubChem CID23219604
Molecular FormulaC8H14BaO4
Molecular Weight311.52 g/mol
Exact Mass311.99
IUPAC Namebarium(2+);bis(2-methylpropanoate)
SMILESCC(C)C(=O)[O-].CC(C)C(=O)[O-].[Ba+2]
InChIInChI=1S/2C4H8O2.Ba/c2*1-3(2)4(5)6;/h2*3H,1-2H3,(H,5,6);/q;;+2/p-2
InChIKeyIYCOKNUTJXHELP-UHFFFAOYSA-L
XLogP-1.60
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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lithium;sodium;2-methylpropanoate;propanoate
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CID 6950213
dilithium;2-methylpropanedioate
CID 87066943
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CID 121393244
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CID 91886528
diazanium;2,3-dimethylbutanedioate
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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-methylpropanoate)?
The IUPAC name of barium(2+);bis(2-methylpropanoate) (CID 23219604) is barium(2+);bis(2-methylpropanoate).
What is the SMILES notation for barium(2+);bis(2-methylpropanoate)?
The canonical SMILES for barium(2+);bis(2-methylpropanoate) is CC(C)C(=O)[O-].CC(C)C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(2-methylpropanoate)?
The InChIKey is IYCOKNUTJXHELP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H8O2.Ba/c2*1-3(2)4(5)6;/h2*3H,1-2H3,(H,5,6);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-methylpropanoate)?
barium(2+);bis(2-methylpropanoate) has a molecular weight of 311.52 g/mol, XLogP of -1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-methylpropanoate) is sourced from PubChem (CID 23219604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).