acetaldehyde;butan-2-one

C6H12O2 — CID 20544787

IUPACacetaldehyde;butan-2-one
SMILESCC=O.CCC(C)=O
InChIInChI=1S/C4H8O.C2H4O/c1-3-4(2)5;1-2-3/h3H2,1-2H3;2H,1H3
InChIKeyJGHIYFMUIZHWBK-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.19
Rot. Bonds1

About acetaldehyde;butan-2-one

acetaldehyde;butan-2-one (PubChem CID 20544787) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is acetaldehyde;butan-2-one.

Molecular Properties

Compound Nameacetaldehyde;butan-2-one
PubChem CID20544787
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Nameacetaldehyde;butan-2-one
SMILESCC=O.CCC(C)=O
InChIInChI=1S/C4H8O.C2H4O/c1-3-4(2)5;1-2-3/h3H2,1-2H3;2H,1H3
InChIKeyJGHIYFMUIZHWBK-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetaldehyde;butan-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;butan-2-one?
The IUPAC name of acetaldehyde;butan-2-one (CID 20544787) is acetaldehyde;butan-2-one.
What is the SMILES notation for acetaldehyde;butan-2-one?
The canonical SMILES for acetaldehyde;butan-2-one is CC=O.CCC(C)=O.
What is the InChIKey of acetaldehyde;butan-2-one?
The InChIKey is JGHIYFMUIZHWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C2H4O/c1-3-4(2)5;1-2-3/h3H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;butan-2-one?
acetaldehyde;butan-2-one has a molecular weight of 116.16 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;butan-2-one is sourced from PubChem (CID 20544787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).