2-deuterio-2-oxoacetaldehyde

C2H2O2 — CID 101264834

IUPAC2-deuterio-2-oxoacetaldehyde
SMILES[2H]C(=O)C=O
InChIInChI=1S/C2H2O2/c3-1-2-4/h1-2H/i1D
InChIKeyLEQAOMBKQFMDFZ-MICDWDOJSA-N
MW59.04 g/mol
LogP-0.62
Rot. Bonds1

About 2-deuterio-2-oxoacetaldehyde

2-deuterio-2-oxoacetaldehyde (PubChem CID 101264834) has the molecular formula C2H2O2 and a molecular weight of 59.04 g/mol. Its IUPAC name is 2-deuterio-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-deuterio-2-oxoacetaldehyde
PubChem CID101264834
Molecular FormulaC2H2O2
Molecular Weight59.04 g/mol
Exact Mass59.01
IUPAC Name2-deuterio-2-oxoacetaldehyde
SMILES[2H]C(=O)C=O
InChIInChI=1S/C2H2O2/c3-1-2-4/h1-2H/i1D
InChIKeyLEQAOMBKQFMDFZ-MICDWDOJSA-N
XLogP-0.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50059.04
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2-oxoacetaldehyde?
The IUPAC name of 2-deuterio-2-oxoacetaldehyde (CID 101264834) is 2-deuterio-2-oxoacetaldehyde.
What is the SMILES notation for 2-deuterio-2-oxoacetaldehyde?
The canonical SMILES for 2-deuterio-2-oxoacetaldehyde is [2H]C(=O)C=O.
What is the InChIKey of 2-deuterio-2-oxoacetaldehyde?
The InChIKey is LEQAOMBKQFMDFZ-MICDWDOJSA-N. The full InChI is InChI=1S/C2H2O2/c3-1-2-4/h1-2H/i1D.
What are the key properties of 2-deuterio-2-oxoacetaldehyde?
2-deuterio-2-oxoacetaldehyde has a molecular weight of 59.04 g/mol, XLogP of -0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2-oxoacetaldehyde is sourced from PubChem (CID 101264834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).