3-deuteriobutan-2-one

C12H24O3 — CID 159540848

IUPAC3-deuteriobutan-2-one
SMILES[2H]C(C)C(C)=O.[2H]C(C)C(C)=O.[2H]C(C)C(C)=O
InChIInChI=1S/3C4H8O/c3*1-3-4(2)5/h3*3H2,1-2H3/i3*3D
InChIKeyMEENJDZJEGEJAI-IOIOKMAKSA-N
MW219.34 g/mol
LogP2.96
Rot. Bonds3

About 3-deuteriobutan-2-one

3-deuteriobutan-2-one (PubChem CID 159540848) has the molecular formula C12H24O3 and a molecular weight of 219.34 g/mol. Its IUPAC name is 3-deuteriobutan-2-one.

Molecular Properties

Compound Name3-deuteriobutan-2-one
PubChem CID159540848
Molecular FormulaC12H24O3
Molecular Weight219.34 g/mol
Exact Mass219.19
IUPAC Name3-deuteriobutan-2-one
SMILES[2H]C(C)C(C)=O.[2H]C(C)C(C)=O.[2H]C(C)C(C)=O
InChIInChI=1S/3C4H8O/c3*1-3-4(2)5/h3*3H2,1-2H3/i3*3D
InChIKeyMEENJDZJEGEJAI-IOIOKMAKSA-N
XLogP2.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-deuteriobutan-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

Related Compounds

3-deuteriobutan-2-one;propane
CID 158792015
2-deuteriopropanoic acid;yttrium
CID 59959349
1-bromo-1,1-dideuteriopropan-2-one
CID 161368920
4-deuteriohexan-2-one
CID 59118879
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
sodium 2-deuteriopropanoate
CID 23666812
propane;propan-2-one
CID 90822370
3-deuterio-2-oxo(1,2,3,4-13C4)butanoic acid
CID 87229171
butane-2,3-dione;butan-2-one
CID 158086231
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043

Frequently Asked Questions

What is the IUPAC name of 3-deuteriobutan-2-one?
The IUPAC name of 3-deuteriobutan-2-one (CID 159540848) is 3-deuteriobutan-2-one.
What is the SMILES notation for 3-deuteriobutan-2-one?
The canonical SMILES for 3-deuteriobutan-2-one is [2H]C(C)C(C)=O.[2H]C(C)C(C)=O.[2H]C(C)C(C)=O.
What is the InChIKey of 3-deuteriobutan-2-one?
The InChIKey is MEENJDZJEGEJAI-IOIOKMAKSA-N. The full InChI is InChI=1S/3C4H8O/c3*1-3-4(2)5/h3*3H2,1-2H3/i3*3D.
What are the key properties of 3-deuteriobutan-2-one?
3-deuteriobutan-2-one has a molecular weight of 219.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuteriobutan-2-one is sourced from PubChem (CID 159540848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).