1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde

C7H16O3 — CID 158901930

IUPAC1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde
SMILESC.[2H]C(=O)C([2H])([2H])[2H].[2H]C(C)=O.[2H]C([2H])([2H])C=O
InChIInChI=1S/3C2H4O.CH4/c3*1-2-3;/h3*2H,1H3;1H4/i1D3,2D;2D;1D3;
InChIKeyJFOCQOZVSYTRPF-AMCAQUELSA-N
MW156.25 g/mol
LogP1.25
Rot. Bonds2

About 1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde

1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde (PubChem CID 158901930) has the molecular formula C7H16O3 and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde.

Molecular Properties

Compound Name1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde
PubChem CID158901930
Molecular FormulaC7H16O3
Molecular Weight156.25 g/mol
Exact Mass156.16
IUPAC Name1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde
SMILESC.[2H]C(=O)C([2H])([2H])[2H].[2H]C(C)=O.[2H]C([2H])([2H])C=O
InChIInChI=1S/3C2H4O.CH4/c3*1-2-3;/h3*2H,1H3;1H4/i1D3,2D;2D;1D3;
InChIKeyJFOCQOZVSYTRPF-AMCAQUELSA-N
XLogP1.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde?
The IUPAC name of 1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde (CID 158901930) is 1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde.
What is the SMILES notation for 1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde?
The canonical SMILES for 1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde is C.[2H]C(=O)C([2H])([2H])[2H].[2H]C(C)=O.[2H]C([2H])([2H])C=O.
What is the InChIKey of 1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde?
The InChIKey is JFOCQOZVSYTRPF-AMCAQUELSA-N. The full InChI is InChI=1S/3C2H4O.CH4/c3*1-2-3;/h3*2H,1H3;1H4/i1D3,2D;2D;1D3;.
What are the key properties of 1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde?
1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde has a molecular weight of 156.25 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterioethanone;methane;1,2,2,2-tetradeuterioethanone;2,2,2-trideuterioacetaldehyde is sourced from PubChem (CID 158901930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).