CID 170844079

C4H10CaO5 — CID 170844079

IUPAC—
SMILESCOC(=O)OC(=O)OC.[Ca].[H][H].[H][H]
InChIInChI=1S/C4H6O5.Ca.2H2/c1-7-3(5)9-4(6)8-2;;;/h1-2H3;;2*1H
InChIKeyPIVHFVJYDXSXPT-UHFFFAOYSA-N
MW178.20 g/mol
LogP0.65
Rot. Bonds

About CID 170844079

CID 170844079 (PubChem CID 170844079) has the molecular formula C4H10CaO5 and a molecular weight of 178.20 g/mol.

Molecular Properties

Compound NameCID 170844079
PubChem CID170844079
Molecular FormulaC4H10CaO5
Molecular Weight178.20 g/mol
Exact Mass178.02
IUPAC Name—
SMILESCOC(=O)OC(=O)OC.[Ca].[H][H].[H][H]
InChIInChI=1S/C4H6O5.Ca.2H2/c1-7-3(5)9-4(6)8-2;;;/h1-2H3;;2*1H
InChIKeyPIVHFVJYDXSXPT-UHFFFAOYSA-N
XLogP0.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze CID 170844079 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 170844079?
The IUPAC name of CID 170844079 (CID 170844079) is not available.
What is the SMILES notation for CID 170844079?
The canonical SMILES for CID 170844079 is COC(=O)OC(=O)OC.[Ca].[H][H].[H][H].
What is the InChIKey of CID 170844079?
The InChIKey is PIVHFVJYDXSXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.Ca.2H2/c1-7-3(5)9-4(6)8-2;;;/h1-2H3;;2*1H.
What are the key properties of CID 170844079?
CID 170844079 has a molecular weight of 178.20 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844079 is sourced from PubChem (CID 170844079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).