4-hydroxy-2,3-dioxohexanal

C6H8O4 — CID 175835791

IUPAC4-hydroxy-2,3-dioxohexanal
SMILESCCC(O)C(=O)C(=O)C=O
InChIInChI=1S/C6H8O4/c1-2-4(8)6(10)5(9)3-7/h3-4,8H,2H2,1H3
InChIKeyAUEVGENTVYSFOK-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.91
Rot. Bonds4

About 4-hydroxy-2,3-dioxohexanal

4-hydroxy-2,3-dioxohexanal (PubChem CID 175835791) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 4-hydroxy-2,3-dioxohexanal.

Molecular Properties

Compound Name4-hydroxy-2,3-dioxohexanal
PubChem CID175835791
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name4-hydroxy-2,3-dioxohexanal
SMILESCCC(O)C(=O)C(=O)C=O
InChIInChI=1S/C6H8O4/c1-2-4(8)6(10)5(9)3-7/h3-4,8H,2H2,1H3
InChIKeyAUEVGENTVYSFOK-UHFFFAOYSA-N
XLogP-0.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dioxohexanal?
The IUPAC name of 4-hydroxy-2,3-dioxohexanal (CID 175835791) is 4-hydroxy-2,3-dioxohexanal.
What is the SMILES notation for 4-hydroxy-2,3-dioxohexanal?
The canonical SMILES for 4-hydroxy-2,3-dioxohexanal is CCC(O)C(=O)C(=O)C=O.
What is the InChIKey of 4-hydroxy-2,3-dioxohexanal?
The InChIKey is AUEVGENTVYSFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-2-4(8)6(10)5(9)3-7/h3-4,8H,2H2,1H3.
What are the key properties of 4-hydroxy-2,3-dioxohexanal?
4-hydroxy-2,3-dioxohexanal has a molecular weight of 144.13 g/mol, XLogP of -0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dioxohexanal is sourced from PubChem (CID 175835791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).