2-diethoxyphosphoryl-2-oxoacetaldehyde

C6H11O5P — CID 88955031

IUPAC2-diethoxyphosphoryl-2-oxoacetaldehyde
SMILESCCOP(=O)(OCC)C(=O)C=O
InChIInChI=1S/C6H11O5P/c1-3-10-12(9,11-4-2)6(8)5-7/h5H,3-4H2,1-2H3
InChIKeyQNZJRYCLPFMSCC-UHFFFAOYSA-N
MW194.12 g/mol
LogP0.98
Rot. Bonds6

About 2-diethoxyphosphoryl-2-oxoacetaldehyde

2-diethoxyphosphoryl-2-oxoacetaldehyde (PubChem CID 88955031) has the molecular formula C6H11O5P and a molecular weight of 194.12 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-oxoacetaldehyde
PubChem CID88955031
Molecular FormulaC6H11O5P
Molecular Weight194.12 g/mol
Exact Mass194.03
IUPAC Name2-diethoxyphosphoryl-2-oxoacetaldehyde
SMILESCCOP(=O)(OCC)C(=O)C=O
InChIInChI=1S/C6H11O5P/c1-3-10-12(9,11-4-2)6(8)5-7/h5H,3-4H2,1-2H3
InChIKeyQNZJRYCLPFMSCC-UHFFFAOYSA-N
XLogP0.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.12
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2-oxoacetaldehyde?
The IUPAC name of 2-diethoxyphosphoryl-2-oxoacetaldehyde (CID 88955031) is 2-diethoxyphosphoryl-2-oxoacetaldehyde.
What is the SMILES notation for 2-diethoxyphosphoryl-2-oxoacetaldehyde?
The canonical SMILES for 2-diethoxyphosphoryl-2-oxoacetaldehyde is CCOP(=O)(OCC)C(=O)C=O.
What is the InChIKey of 2-diethoxyphosphoryl-2-oxoacetaldehyde?
The InChIKey is QNZJRYCLPFMSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O5P/c1-3-10-12(9,11-4-2)6(8)5-7/h5H,3-4H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-2-oxoacetaldehyde?
2-diethoxyphosphoryl-2-oxoacetaldehyde has a molecular weight of 194.12 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-oxoacetaldehyde is sourced from PubChem (CID 88955031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).