calcium;bis(3-methyl-2-oxobutanoate);hydrate

C10H16CaO7 — CID 71317401

IUPACcalcium;bis(3-methyl-2-oxobutanoate);hydrate
SMILESCC(C)C(=O)C(=O)[O-].CC(C)C(=O)C(=O)[O-].O.[Ca+2]
InChIInChI=1S/2C5H8O3.Ca.H2O/c2*1-3(2)4(6)5(7)8;;/h2*3H,1-2H3,(H,7,8);;1H2/q;;+2;/p-2
InChIKeyWDGQLCHRBAMSMQ-UHFFFAOYSA-L
MW288.31 g/mol
LogP-3.28
Rot. Bonds4

About calcium;bis(3-methyl-2-oxobutanoate);hydrate

calcium;bis(3-methyl-2-oxobutanoate);hydrate (PubChem CID 71317401) has the molecular formula C10H16CaO7 and a molecular weight of 288.31 g/mol. Its IUPAC name is calcium;bis(3-methyl-2-oxobutanoate);hydrate.

Molecular Properties

Compound Namecalcium;bis(3-methyl-2-oxobutanoate);hydrate
PubChem CID71317401
Molecular FormulaC10H16CaO7
Molecular Weight288.31 g/mol
Exact Mass288.05
IUPAC Namecalcium;bis(3-methyl-2-oxobutanoate);hydrate
SMILESCC(C)C(=O)C(=O)[O-].CC(C)C(=O)C(=O)[O-].O.[Ca+2]
InChIInChI=1S/2C5H8O3.Ca.H2O/c2*1-3(2)4(6)5(7)8;;/h2*3H,1-2H3,(H,7,8);;1H2/q;;+2;/p-2
InChIKeyWDGQLCHRBAMSMQ-UHFFFAOYSA-L
XLogP-3.28
TPSA145.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-3.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(2-methylpropanoate)
CID 102602609
3-bromo-2-oxobutanoate
CID 23470142
calcium;2-hydroxypropanoate;trihydrate
CID 23621454
calcium;bis(2-hydroxypropanoate);pentahydrate
CID 12598284
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
calcium;2-oxopropanoate;trihydrate
CID 18324280
dilithium bis(2-methylpropanoate)
CID 86626069
3-bromo-4-methyl-2-oxopentanoate
CID 86630359
calcium;bis((2S)-2-aminopropanoate);pentahydrate
CID 176654568
potassium 2-hydroxypropanoate
CID 23671663
calcium;carbonate;hydrate
CID 23282065

Frequently Asked Questions

What is the IUPAC name of calcium;bis(3-methyl-2-oxobutanoate);hydrate?
The IUPAC name of calcium;bis(3-methyl-2-oxobutanoate);hydrate (CID 71317401) is calcium;bis(3-methyl-2-oxobutanoate);hydrate.
What is the SMILES notation for calcium;bis(3-methyl-2-oxobutanoate);hydrate?
The canonical SMILES for calcium;bis(3-methyl-2-oxobutanoate);hydrate is CC(C)C(=O)C(=O)[O-].CC(C)C(=O)C(=O)[O-].O.[Ca+2].
What is the InChIKey of calcium;bis(3-methyl-2-oxobutanoate);hydrate?
The InChIKey is WDGQLCHRBAMSMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H8O3.Ca.H2O/c2*1-3(2)4(6)5(7)8;;/h2*3H,1-2H3,(H,7,8);;1H2/q;;+2;/p-2.
What are the key properties of calcium;bis(3-methyl-2-oxobutanoate);hydrate?
calcium;bis(3-methyl-2-oxobutanoate);hydrate has a molecular weight of 288.31 g/mol, XLogP of -3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(3-methyl-2-oxobutanoate);hydrate is sourced from PubChem (CID 71317401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).