1-methoxybutane-2,3-dione

C5H8O3 — CID 23349319

IUPAC1-methoxybutane-2,3-dione
SMILESCOCC(=O)C(C)=O
InChIInChI=1S/C5H8O3/c1-4(6)5(7)3-8-2/h3H2,1-2H3
InChIKeyAZDRNBKNCWPLMM-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.21
Rot. Bonds3

About 1-methoxybutane-2,3-dione

1-methoxybutane-2,3-dione (PubChem CID 23349319) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 1-methoxybutane-2,3-dione.

Molecular Properties

Compound Name1-methoxybutane-2,3-dione
PubChem CID23349319
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name1-methoxybutane-2,3-dione
SMILESCOCC(=O)C(C)=O
InChIInChI=1S/C5H8O3/c1-4(6)5(7)3-8-2/h3H2,1-2H3
InChIKeyAZDRNBKNCWPLMM-UHFFFAOYSA-N
XLogP-0.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxybutane-2,3-dione?
The IUPAC name of 1-methoxybutane-2,3-dione (CID 23349319) is 1-methoxybutane-2,3-dione.
What is the SMILES notation for 1-methoxybutane-2,3-dione?
The canonical SMILES for 1-methoxybutane-2,3-dione is COCC(=O)C(C)=O.
What is the InChIKey of 1-methoxybutane-2,3-dione?
The InChIKey is AZDRNBKNCWPLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(6)5(7)3-8-2/h3H2,1-2H3.
What are the key properties of 1-methoxybutane-2,3-dione?
1-methoxybutane-2,3-dione has a molecular weight of 116.12 g/mol, XLogP of -0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutane-2,3-dione is sourced from PubChem (CID 23349319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).