calcium bis(3-methyl-2-oxopentanoate)

C12H18CaO6 — CID 6099313

IUPACcalcium bis(3-methyl-2-oxopentanoate)
SMILESCCC(C)C(=O)C(=O)[O-].CCC(C)C(=O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2
InChIKeyPTFSVYLXDCGPFY-UHFFFAOYSA-L
MW298.35 g/mol
LogP-1.68
Rot. Bonds6

About calcium bis(3-methyl-2-oxopentanoate)

calcium bis(3-methyl-2-oxopentanoate) (PubChem CID 6099313) has the molecular formula C12H18CaO6 and a molecular weight of 298.35 g/mol. Its IUPAC name is calcium bis(3-methyl-2-oxopentanoate).

Molecular Properties

Compound Namecalcium bis(3-methyl-2-oxopentanoate)
PubChem CID6099313
Molecular FormulaC12H18CaO6
Molecular Weight298.35 g/mol
Exact Mass298.07
IUPAC Namecalcium bis(3-methyl-2-oxopentanoate)
SMILESCCC(C)C(=O)C(=O)[O-].CCC(C)C(=O)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2
InChIKeyPTFSVYLXDCGPFY-UHFFFAOYSA-L
XLogP-1.68
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium bis(3-methyl-2-oxopentanoate)?
The IUPAC name of calcium bis(3-methyl-2-oxopentanoate) (CID 6099313) is calcium bis(3-methyl-2-oxopentanoate).
What is the SMILES notation for calcium bis(3-methyl-2-oxopentanoate)?
The canonical SMILES for calcium bis(3-methyl-2-oxopentanoate) is CCC(C)C(=O)C(=O)[O-].CCC(C)C(=O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-methyl-2-oxopentanoate)?
The InChIKey is PTFSVYLXDCGPFY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2.
What are the key properties of calcium bis(3-methyl-2-oxopentanoate)?
calcium bis(3-methyl-2-oxopentanoate) has a molecular weight of 298.35 g/mol, XLogP of -1.68, 6 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-oxopentanoate) is sourced from PubChem (CID 6099313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).