2-deuteriobutanal

C4H8O — CID 12671974

IUPAC2-deuteriobutanal
SMILES[2H]C(C=O)CC
InChIInChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3/i3D
InChIKeyZTQSAGDEMFDKMZ-WFVSFCRTSA-N
MW73.11 g/mol
LogP0.99
Rot. Bonds2

About 2-deuteriobutanal

2-deuteriobutanal (PubChem CID 12671974) has the molecular formula C4H8O and a molecular weight of 73.11 g/mol. Its IUPAC name is 2-deuteriobutanal.

Molecular Properties

Compound Name2-deuteriobutanal
PubChem CID12671974
Molecular FormulaC4H8O
Molecular Weight73.11 g/mol
Exact Mass73.06
IUPAC Name2-deuteriobutanal
SMILES[2H]C(C=O)CC
InChIInChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3/i3D
InChIKeyZTQSAGDEMFDKMZ-WFVSFCRTSA-N
XLogP0.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50073.11
LogP ≤ 50.99
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 2-deuteriobutanal?
The IUPAC name of 2-deuteriobutanal (CID 12671974) is 2-deuteriobutanal.
What is the SMILES notation for 2-deuteriobutanal?
The canonical SMILES for 2-deuteriobutanal is [2H]C(C=O)CC.
What is the InChIKey of 2-deuteriobutanal?
The InChIKey is ZTQSAGDEMFDKMZ-WFVSFCRTSA-N. The full InChI is InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3/i3D.
What are the key properties of 2-deuteriobutanal?
2-deuteriobutanal has a molecular weight of 73.11 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriobutanal is sourced from PubChem (CID 12671974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).