1-deuterio-2-methylprop-2-en-1-one

C4H6O — CID 141025402

IUPAC1-deuterio-2-methylprop-2-en-1-one
SMILES[2H]C(=O)C(=C)C
InChIInChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3/i3D
InChIKeySTNJBCKSHOAVAJ-WFVSFCRTSA-N
MW71.10 g/mol
LogP0.76
Rot. Bonds1

About 1-deuterio-2-methylprop-2-en-1-one

1-deuterio-2-methylprop-2-en-1-one (PubChem CID 141025402) has the molecular formula C4H6O and a molecular weight of 71.10 g/mol. Its IUPAC name is 1-deuterio-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-deuterio-2-methylprop-2-en-1-one
PubChem CID141025402
Molecular FormulaC4H6O
Molecular Weight71.10 g/mol
Exact Mass71.05
IUPAC Name1-deuterio-2-methylprop-2-en-1-one
SMILES[2H]C(=O)C(=C)C
InChIInChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3/i3D
InChIKeySTNJBCKSHOAVAJ-WFVSFCRTSA-N
XLogP0.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50071.10
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-deuterio-2-methylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-methylprop-2-en-1-one?
The IUPAC name of 1-deuterio-2-methylprop-2-en-1-one (CID 141025402) is 1-deuterio-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-deuterio-2-methylprop-2-en-1-one?
The canonical SMILES for 1-deuterio-2-methylprop-2-en-1-one is [2H]C(=O)C(=C)C.
What is the InChIKey of 1-deuterio-2-methylprop-2-en-1-one?
The InChIKey is STNJBCKSHOAVAJ-WFVSFCRTSA-N. The full InChI is InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3/i3D.
What are the key properties of 1-deuterio-2-methylprop-2-en-1-one?
1-deuterio-2-methylprop-2-en-1-one has a molecular weight of 71.10 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-methylprop-2-en-1-one is sourced from PubChem (CID 141025402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).