calcium 4-methyl-2-oxopentanoate

C6H9CaO3+ — CID 3016698

IUPACcalcium 4-methyl-2-oxopentanoate
SMILESCC(C)CC(=O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H10O3.Ca/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+2/p-1
InChIKeyIHROUNIARQTAPN-UHFFFAOYSA-M
MW169.21 g/mol
LogP-1.03
Rot. Bonds3

About calcium 4-methyl-2-oxopentanoate

calcium 4-methyl-2-oxopentanoate (PubChem CID 3016698) has the molecular formula C6H9CaO3+ and a molecular weight of 169.21 g/mol. Its IUPAC name is calcium 4-methyl-2-oxopentanoate.

Molecular Properties

Compound Namecalcium 4-methyl-2-oxopentanoate
PubChem CID3016698
Molecular FormulaC6H9CaO3+
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Namecalcium 4-methyl-2-oxopentanoate
SMILESCC(C)CC(=O)C(=O)[O-].[Ca+2]
InChIInChI=1S/C6H10O3.Ca/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+2/p-1
InChIKeyIHROUNIARQTAPN-UHFFFAOYSA-M
XLogP-1.03
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-2-oxopentanoate?
The IUPAC name of calcium 4-methyl-2-oxopentanoate (CID 3016698) is calcium 4-methyl-2-oxopentanoate.
What is the SMILES notation for calcium 4-methyl-2-oxopentanoate?
The canonical SMILES for calcium 4-methyl-2-oxopentanoate is CC(C)CC(=O)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 4-methyl-2-oxopentanoate?
The InChIKey is IHROUNIARQTAPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3.Ca/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+2/p-1.
What are the key properties of calcium 4-methyl-2-oxopentanoate?
calcium 4-methyl-2-oxopentanoate has a molecular weight of 169.21 g/mol, XLogP of -1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 4-methyl-2-oxopentanoate is sourced from PubChem (CID 3016698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).