calcium;hydride;3-methylbutaneperoxoic acid

C5H12CaO3 — CID 174798211

IUPACcalcium;hydride;3-methylbutaneperoxoic acid
SMILESCC(C)CC(=O)OO.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H10O3.Ca.2H/c1-4(2)3-5(6)8-7;;;/h4,7H,3H2,1-2H3;;;/q;+2;2*-1
InChIKeyJIPKQCQQJBEBRA-UHFFFAOYSA-N
MW160.23 g/mol
LogP0.89
Rot. Bonds2

About calcium;hydride;3-methylbutaneperoxoic acid

calcium;hydride;3-methylbutaneperoxoic acid (PubChem CID 174798211) has the molecular formula C5H12CaO3 and a molecular weight of 160.23 g/mol. Its IUPAC name is calcium;hydride;3-methylbutaneperoxoic acid.

Molecular Properties

Compound Namecalcium;hydride;3-methylbutaneperoxoic acid
PubChem CID174798211
Molecular FormulaC5H12CaO3
Molecular Weight160.23 g/mol
Exact Mass160.04
IUPAC Namecalcium;hydride;3-methylbutaneperoxoic acid
SMILESCC(C)CC(=O)OO.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H10O3.Ca.2H/c1-4(2)3-5(6)8-7;;;/h4,7H,3H2,1-2H3;;;/q;+2;2*-1
InChIKeyJIPKQCQQJBEBRA-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;hydride;3-methylbutaneperoxoic acid?
The IUPAC name of calcium;hydride;3-methylbutaneperoxoic acid (CID 174798211) is calcium;hydride;3-methylbutaneperoxoic acid.
What is the SMILES notation for calcium;hydride;3-methylbutaneperoxoic acid?
The canonical SMILES for calcium;hydride;3-methylbutaneperoxoic acid is CC(C)CC(=O)OO.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;3-methylbutaneperoxoic acid?
The InChIKey is JIPKQCQQJBEBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.Ca.2H/c1-4(2)3-5(6)8-7;;;/h4,7H,3H2,1-2H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;3-methylbutaneperoxoic acid?
calcium;hydride;3-methylbutaneperoxoic acid has a molecular weight of 160.23 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;3-methylbutaneperoxoic acid is sourced from PubChem (CID 174798211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).