3-oxohexanedial

C6H8O3 — CID 18538325

IUPAC3-oxohexanedial
SMILESO=CCCC(=O)CC=O
InChIInChI=1S/C6H8O3/c7-4-1-2-6(9)3-5-8/h4-5H,1-3H2
InChIKeyPAXFMQWEAJBIJB-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.12
Rot. Bonds5

About 3-oxohexanedial

3-oxohexanedial (PubChem CID 18538325) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-oxohexanedial.

Molecular Properties

Compound Name3-oxohexanedial
PubChem CID18538325
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-oxohexanedial
SMILESO=CCCC(=O)CC=O
InChIInChI=1S/C6H8O3/c7-4-1-2-6(9)3-5-8/h4-5H,1-3H2
InChIKeyPAXFMQWEAJBIJB-UHFFFAOYSA-N
XLogP0.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-oxohexanedial 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 3-oxohexanedial?
The IUPAC name of 3-oxohexanedial (CID 18538325) is 3-oxohexanedial.
What is the SMILES notation for 3-oxohexanedial?
The canonical SMILES for 3-oxohexanedial is O=CCCC(=O)CC=O.
What is the InChIKey of 3-oxohexanedial?
The InChIKey is PAXFMQWEAJBIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-4-1-2-6(9)3-5-8/h4-5H,1-3H2.
What are the key properties of 3-oxohexanedial?
3-oxohexanedial has a molecular weight of 128.13 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexanedial is sourced from PubChem (CID 18538325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).