1,1,1-trideuteriobut-3-en-2-one

C4H6O — CID 58139685

IUPAC1,1,1-trideuteriobut-3-en-2-one
SMILES[2H]C([2H])([2H])C(=O)C=C
InChIInChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3/i2D3
InChIKeyFUSUHKVFWTUUBE-BMSJAHLVSA-N
MW73.11 g/mol
LogP0.76
Rot. Bonds2

About 1,1,1-trideuteriobut-3-en-2-one

1,1,1-trideuteriobut-3-en-2-one (PubChem CID 58139685) has the molecular formula C4H6O and a molecular weight of 73.11 g/mol. Its IUPAC name is 1,1,1-trideuteriobut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trideuteriobut-3-en-2-one
PubChem CID58139685
Molecular FormulaC4H6O
Molecular Weight73.11 g/mol
Exact Mass73.06
IUPAC Name1,1,1-trideuteriobut-3-en-2-one
SMILES[2H]C([2H])([2H])C(=O)C=C
InChIInChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3/i2D3
InChIKeyFUSUHKVFWTUUBE-BMSJAHLVSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1-trideuteriobut-3-en-2-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 1,1,1-trideuteriobut-3-en-2-one?
The IUPAC name of 1,1,1-trideuteriobut-3-en-2-one (CID 58139685) is 1,1,1-trideuteriobut-3-en-2-one.
What is the SMILES notation for 1,1,1-trideuteriobut-3-en-2-one?
The canonical SMILES for 1,1,1-trideuteriobut-3-en-2-one is [2H]C([2H])([2H])C(=O)C=C.
What is the InChIKey of 1,1,1-trideuteriobut-3-en-2-one?
The InChIKey is FUSUHKVFWTUUBE-BMSJAHLVSA-N. The full InChI is InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3/i2D3.
What are the key properties of 1,1,1-trideuteriobut-3-en-2-one?
1,1,1-trideuteriobut-3-en-2-one has a molecular weight of 73.11 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuteriobut-3-en-2-one is sourced from PubChem (CID 58139685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).