calcium;hydride;methyl 2-hydroxyethaneperoxoate

C3H8CaO4 — CID 175527433

IUPACcalcium;hydride;methyl 2-hydroxyethaneperoxoate
SMILESCOOC(=O)CO.[Ca+2].[H-].[H-]
InChIInChI=1S/C3H6O4.Ca.2H/c1-6-7-3(5)2-4;;;/h4H,2H2,1H3;;;/q;+2;2*-1
InChIKeyFRHRHTOWUHFWMA-UHFFFAOYSA-N
MW148.17 g/mol
LogP-1.07
Rot. Bonds2

About calcium;hydride;methyl 2-hydroxyethaneperoxoate

calcium;hydride;methyl 2-hydroxyethaneperoxoate (PubChem CID 175527433) has the molecular formula C3H8CaO4 and a molecular weight of 148.17 g/mol. Its IUPAC name is calcium;hydride;methyl 2-hydroxyethaneperoxoate.

Molecular Properties

Compound Namecalcium;hydride;methyl 2-hydroxyethaneperoxoate
PubChem CID175527433
Molecular FormulaC3H8CaO4
Molecular Weight148.17 g/mol
Exact Mass148.00
IUPAC Namecalcium;hydride;methyl 2-hydroxyethaneperoxoate
SMILESCOOC(=O)CO.[Ca+2].[H-].[H-]
InChIInChI=1S/C3H6O4.Ca.2H/c1-6-7-3(5)2-4;;;/h4H,2H2,1H3;;;/q;+2;2*-1
InChIKeyFRHRHTOWUHFWMA-UHFFFAOYSA-N
XLogP-1.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.17
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze calcium;hydride;methyl 2-hydroxyethaneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane;methyl 3-sulfanylpropaneperoxoate
CID 87339576
methyl 4-oxopentaneperoxoate
CID 172701300
stibanyl 2-hydroxyacetate
CID 174289017
methyl 5-amino-5-oxopentaneperoxoate
CID 143329977
methyl 4-methylpentaneperoxoate
CID 89052097
barium(2+);ethyl 2-hydroxyacetate;hydride
CID 173419911
potassium;ethyl 2-hydroxyacetate;hydride
CID 174939573
CID 175508289
CID 175508289
2-hydroxyacetic acid;methoxymethane
CID 87581490
methoxy hydrogen carbonate
CID 19018247
methyl 5-(dimethylamino)pentaneperoxoate
CID 170358053
methane;methyl ethaneperoxoate
CID 158693501

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;methyl 2-hydroxyethaneperoxoate?
The IUPAC name of calcium;hydride;methyl 2-hydroxyethaneperoxoate (CID 175527433) is calcium;hydride;methyl 2-hydroxyethaneperoxoate.
What is the SMILES notation for calcium;hydride;methyl 2-hydroxyethaneperoxoate?
The canonical SMILES for calcium;hydride;methyl 2-hydroxyethaneperoxoate is COOC(=O)CO.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;methyl 2-hydroxyethaneperoxoate?
The InChIKey is FRHRHTOWUHFWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4.Ca.2H/c1-6-7-3(5)2-4;;;/h4H,2H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;methyl 2-hydroxyethaneperoxoate?
calcium;hydride;methyl 2-hydroxyethaneperoxoate has a molecular weight of 148.17 g/mol, XLogP of -1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;methyl 2-hydroxyethaneperoxoate is sourced from PubChem (CID 175527433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).