acetaldehyde;3-hydroxybutan-2-one

C6H12O3 — CID 88640086

IUPACacetaldehyde;3-hydroxybutan-2-one
SMILESCC(=O)C(C)O.CC=O
InChIInChI=1S/C4H8O2.C2H4O/c1-3(5)4(2)6;1-2-3/h3,5H,1-2H3;2H,1H3
InChIKeyFIDLAUAAEGYDGI-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.16
Rot. Bonds1

About acetaldehyde;3-hydroxybutan-2-one

acetaldehyde;3-hydroxybutan-2-one (PubChem CID 88640086) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is acetaldehyde;3-hydroxybutan-2-one.

Molecular Properties

Compound Nameacetaldehyde;3-hydroxybutan-2-one
PubChem CID88640086
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Nameacetaldehyde;3-hydroxybutan-2-one
SMILESCC(=O)C(C)O.CC=O
InChIInChI=1S/C4H8O2.C2H4O/c1-3(5)4(2)6;1-2-3/h3,5H,1-2H3;2H,1H3
InChIKeyFIDLAUAAEGYDGI-UHFFFAOYSA-N
XLogP0.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetaldehyde;3-hydroxybutan-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 acetaldehyde;3-hydroxybutan-2-one?
The IUPAC name of acetaldehyde;3-hydroxybutan-2-one (CID 88640086) is acetaldehyde;3-hydroxybutan-2-one.
What is the SMILES notation for acetaldehyde;3-hydroxybutan-2-one?
The canonical SMILES for acetaldehyde;3-hydroxybutan-2-one is CC(=O)C(C)O.CC=O.
What is the InChIKey of acetaldehyde;3-hydroxybutan-2-one?
The InChIKey is FIDLAUAAEGYDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C2H4O/c1-3(5)4(2)6;1-2-3/h3,5H,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;3-hydroxybutan-2-one?
acetaldehyde;3-hydroxybutan-2-one has a molecular weight of 132.16 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;3-hydroxybutan-2-one is sourced from PubChem (CID 88640086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).