butane-2,3-dione

C4H6O2 — CID 650

IUPACbutane-2,3-dione
SMILESCC(=O)C(C)=O
InChIInChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
InChIKeyQSJXEFYPDANLFS-UHFFFAOYSA-N
MW86.09 g/mol
LogP0.16
Rot. Bonds1

About butane-2,3-dione

butane-2,3-dione (PubChem CID 650) has the molecular formula C4H6O2 and a molecular weight of 86.09 g/mol. Its IUPAC name is butane-2,3-dione.

Molecular Properties

Compound Namebutane-2,3-dione
PubChem CID650
Molecular FormulaC4H6O2
Molecular Weight86.09 g/mol
Exact Mass86.04
IUPAC Namebutane-2,3-dione
SMILESCC(=O)C(C)=O
InChIInChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
InChIKeyQSJXEFYPDANLFS-UHFFFAOYSA-N
XLogP0.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze butane-2,3-dione 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 butane-2,3-dione?
The IUPAC name of butane-2,3-dione (CID 650) is butane-2,3-dione.
What is the SMILES notation for butane-2,3-dione?
The canonical SMILES for butane-2,3-dione is CC(=O)C(C)=O.
What is the InChIKey of butane-2,3-dione?
The InChIKey is QSJXEFYPDANLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3.
What are the key properties of butane-2,3-dione?
butane-2,3-dione has a molecular weight of 86.09 g/mol, XLogP of 0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione is sourced from PubChem (CID 650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).