3,4-dioxohexanedial

C6H6O4 — CID 123634764

IUPAC3,4-dioxohexanedial
SMILESO=CCC(=O)C(=O)CC=O
InChIInChI=1S/C6H6O4/c7-3-1-5(9)6(10)2-4-8/h3-4H,1-2H2
InChIKeyJHVNJBQABGTRPH-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.70
Rot. Bonds5

About 3,4-dioxohexanedial

3,4-dioxohexanedial (PubChem CID 123634764) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 3,4-dioxohexanedial.

Molecular Properties

Compound Name3,4-dioxohexanedial
PubChem CID123634764
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name3,4-dioxohexanedial
SMILESO=CCC(=O)C(=O)CC=O
InChIInChI=1S/C6H6O4/c7-3-1-5(9)6(10)2-4-8/h3-4H,1-2H2
InChIKeyJHVNJBQABGTRPH-UHFFFAOYSA-N
XLogP-0.70
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
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 3,4-dioxohexanedial?
The IUPAC name of 3,4-dioxohexanedial (CID 123634764) is 3,4-dioxohexanedial.
What is the SMILES notation for 3,4-dioxohexanedial?
The canonical SMILES for 3,4-dioxohexanedial is O=CCC(=O)C(=O)CC=O.
What is the InChIKey of 3,4-dioxohexanedial?
The InChIKey is JHVNJBQABGTRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-3-1-5(9)6(10)2-4-8/h3-4H,1-2H2.
What are the key properties of 3,4-dioxohexanedial?
3,4-dioxohexanedial has a molecular weight of 142.11 g/mol, XLogP of -0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioxohexanedial is sourced from PubChem (CID 123634764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).