2,3-dioxohexanal

C6H8O3 — CID 23025230

IUPAC2,3-dioxohexanal
SMILESCCCC(=O)C(=O)C=O
InChIInChI=1S/C6H8O3/c1-2-3-5(8)6(9)4-7/h4H,2-3H2,1H3
InChIKeyWXTRRXXKCNKUIA-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.12
Rot. Bonds4

About 2,3-dioxohexanal

2,3-dioxohexanal (PubChem CID 23025230) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2,3-dioxohexanal.

Molecular Properties

Compound Name2,3-dioxohexanal
PubChem CID23025230
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2,3-dioxohexanal
SMILESCCCC(=O)C(=O)C=O
InChIInChI=1S/C6H8O3/c1-2-3-5(8)6(9)4-7/h4H,2-3H2,1H3
InChIKeyWXTRRXXKCNKUIA-UHFFFAOYSA-N
XLogP0.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,3-dioxohexanal 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 2,3-dioxohexanal?
The IUPAC name of 2,3-dioxohexanal (CID 23025230) is 2,3-dioxohexanal.
What is the SMILES notation for 2,3-dioxohexanal?
The canonical SMILES for 2,3-dioxohexanal is CCCC(=O)C(=O)C=O.
What is the InChIKey of 2,3-dioxohexanal?
The InChIKey is WXTRRXXKCNKUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-3-5(8)6(9)4-7/h4H,2-3H2,1H3.
What are the key properties of 2,3-dioxohexanal?
2,3-dioxohexanal has a molecular weight of 128.13 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxohexanal is sourced from PubChem (CID 23025230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).