2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid

C8H13O9P — CID 122420693

IUPAC2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid
SMILESCCOP(=O)(CC(=O)OOC(=O)C(=O)O)OCC
InChIInChI=1S/C8H13O9P/c1-3-14-18(13,15-4-2)5-6(9)16-17-8(12)7(10)11/h3-5H2,1-2H3,(H,10,11)
InChIKeyDVCIOZGEIBNSRL-UHFFFAOYSA-N
MW284.16 g/mol
LogP0.34
Rot. Bonds6

About 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid

2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid (PubChem CID 122420693) has the molecular formula C8H13O9P and a molecular weight of 284.16 g/mol. Its IUPAC name is 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid
PubChem CID122420693
Molecular FormulaC8H13O9P
Molecular Weight284.16 g/mol
Exact Mass284.03
IUPAC Name2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid
SMILESCCOP(=O)(CC(=O)OOC(=O)C(=O)O)OCC
InChIInChI=1S/C8H13O9P/c1-3-14-18(13,15-4-2)5-6(9)16-17-8(12)7(10)11/h3-5H2,1-2H3,(H,10,11)
InChIKeyDVCIOZGEIBNSRL-UHFFFAOYSA-N
XLogP0.34
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid 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 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid?
The IUPAC name of 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid (CID 122420693) is 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid.
What is the SMILES notation for 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid?
The canonical SMILES for 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid is CCOP(=O)(CC(=O)OOC(=O)C(=O)O)OCC.
What is the InChIKey of 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid?
The InChIKey is DVCIOZGEIBNSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O9P/c1-3-14-18(13,15-4-2)5-6(9)16-17-8(12)7(10)11/h3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid?
2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid has a molecular weight of 284.16 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diethoxyphosphorylacetyl)peroxy-2-oxoacetic acid is sourced from PubChem (CID 122420693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).