2-hydroxy-2-(hydroxymethyl)-3-oxobutanal

C5H8O4 — CID 22244884

IUPAC2-hydroxy-2-(hydroxymethyl)-3-oxobutanal
SMILESCC(=O)C(O)(C=O)CO
InChIInChI=1S/C5H8O4/c1-4(8)5(9,2-6)3-7/h2,7,9H,3H2,1H3
InChIKeyBXHDMMHJHUOSNS-UHFFFAOYSA-N
MW132.11 g/mol
LogP-1.50
Rot. Bonds3

About 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal

2-hydroxy-2-(hydroxymethyl)-3-oxobutanal (PubChem CID 22244884) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal.

Molecular Properties

Compound Name2-hydroxy-2-(hydroxymethyl)-3-oxobutanal
PubChem CID22244884
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Name2-hydroxy-2-(hydroxymethyl)-3-oxobutanal
SMILESCC(=O)C(O)(C=O)CO
InChIInChI=1S/C5H8O4/c1-4(8)5(9,2-6)3-7/h2,7,9H,3H2,1H3
InChIKeyBXHDMMHJHUOSNS-UHFFFAOYSA-N
XLogP-1.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal 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 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal?
The IUPAC name of 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal (CID 22244884) is 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal.
What is the SMILES notation for 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal?
The canonical SMILES for 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal is CC(=O)C(O)(C=O)CO.
What is the InChIKey of 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal?
The InChIKey is BXHDMMHJHUOSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-4(8)5(9,2-6)3-7/h2,7,9H,3H2,1H3.
What are the key properties of 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal?
2-hydroxy-2-(hydroxymethyl)-3-oxobutanal has a molecular weight of 132.11 g/mol, XLogP of -1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(hydroxymethyl)-3-oxobutanal is sourced from PubChem (CID 22244884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).