1,2,2-trideuterioethanone

C2H4O — CID 90740107

IUPAC1,2,2-trideuterioethanone
SMILES[2H]C(=O)C([2H])[2H]
InChIInChI=1S/C2H4O/c1-2-3/h2H,1H3/i1D2,2D
InChIKeyIKHGUXGNUITLKF-FUDHJZNOSA-N
MW47.07 g/mol
LogP0.21
Rot. Bonds1

About 1,2,2-trideuterioethanone

1,2,2-trideuterioethanone (PubChem CID 90740107) has the molecular formula C2H4O and a molecular weight of 47.07 g/mol. Its IUPAC name is 1,2,2-trideuterioethanone.

Molecular Properties

Compound Name1,2,2-trideuterioethanone
PubChem CID90740107
Molecular FormulaC2H4O
Molecular Weight47.07 g/mol
Exact Mass47.05
IUPAC Name1,2,2-trideuterioethanone
SMILES[2H]C(=O)C([2H])[2H]
InChIInChI=1S/C2H4O/c1-2-3/h2H,1H3/i1D2,2D
InChIKeyIKHGUXGNUITLKF-FUDHJZNOSA-N
XLogP0.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms3
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50047.07
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trideuterioethanone?
The IUPAC name of 1,2,2-trideuterioethanone (CID 90740107) is 1,2,2-trideuterioethanone.
What is the SMILES notation for 1,2,2-trideuterioethanone?
The canonical SMILES for 1,2,2-trideuterioethanone is [2H]C(=O)C([2H])[2H].
What is the InChIKey of 1,2,2-trideuterioethanone?
The InChIKey is IKHGUXGNUITLKF-FUDHJZNOSA-N. The full InChI is InChI=1S/C2H4O/c1-2-3/h2H,1H3/i1D2,2D.
What are the key properties of 1,2,2-trideuterioethanone?
1,2,2-trideuterioethanone has a molecular weight of 47.07 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trideuterioethanone is sourced from PubChem (CID 90740107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).