2,4,5-trioxohexanal

C6H6O4 — CID 168862046

IUPAC2,4,5-trioxohexanal
SMILESCC(=O)C(=O)CC(=O)C=O
InChIInChI=1S/C6H6O4/c1-4(8)6(10)2-5(9)3-7/h3H,2H2,1H3
InChIKeyGPIFCHFPYCMSRY-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.70
Rot. Bonds4

About 2,4,5-trioxohexanal

2,4,5-trioxohexanal (PubChem CID 168862046) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 2,4,5-trioxohexanal.

Molecular Properties

Compound Name2,4,5-trioxohexanal
PubChem CID168862046
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name2,4,5-trioxohexanal
SMILESCC(=O)C(=O)CC(=O)C=O
InChIInChI=1S/C6H6O4/c1-4(8)6(10)2-5(9)3-7/h3H,2H2,1H3
InChIKeyGPIFCHFPYCMSRY-UHFFFAOYSA-N
XLogP-0.70
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 2,4,5-trioxohexanal?
The IUPAC name of 2,4,5-trioxohexanal (CID 168862046) is 2,4,5-trioxohexanal.
What is the SMILES notation for 2,4,5-trioxohexanal?
The canonical SMILES for 2,4,5-trioxohexanal is CC(=O)C(=O)CC(=O)C=O.
What is the InChIKey of 2,4,5-trioxohexanal?
The InChIKey is GPIFCHFPYCMSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-4(8)6(10)2-5(9)3-7/h3H,2H2,1H3.
What are the key properties of 2,4,5-trioxohexanal?
2,4,5-trioxohexanal has a molecular weight of 142.11 g/mol, XLogP of -0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trioxohexanal is sourced from PubChem (CID 168862046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).