2,3-dioxo-3-(trioxan-4-yl)propanal

C6H6O6 — CID 174921447

IUPAC2,3-dioxo-3-(trioxan-4-yl)propanal
SMILESO=CC(=O)C(=O)C1CCOOO1
InChIInChI=1S/C6H6O6/c7-3-4(8)6(9)5-1-2-10-12-11-5/h3,5H,1-2H2
InChIKeyADFJKLPRSVQVJS-UHFFFAOYSA-N
MW174.11 g/mol
LogP-1.02
Rot. Bonds3

About 2,3-dioxo-3-(trioxan-4-yl)propanal

2,3-dioxo-3-(trioxan-4-yl)propanal (PubChem CID 174921447) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is 2,3-dioxo-3-(trioxan-4-yl)propanal.

Molecular Properties

Compound Name2,3-dioxo-3-(trioxan-4-yl)propanal
PubChem CID174921447
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name2,3-dioxo-3-(trioxan-4-yl)propanal
SMILESO=CC(=O)C(=O)C1CCOOO1
InChIInChI=1S/C6H6O6/c7-3-4(8)6(9)5-1-2-10-12-11-5/h3,5H,1-2H2
InChIKeyADFJKLPRSVQVJS-UHFFFAOYSA-N
XLogP-1.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-3-(trioxan-4-yl)propanal?
The IUPAC name of 2,3-dioxo-3-(trioxan-4-yl)propanal (CID 174921447) is 2,3-dioxo-3-(trioxan-4-yl)propanal.
What is the SMILES notation for 2,3-dioxo-3-(trioxan-4-yl)propanal?
The canonical SMILES for 2,3-dioxo-3-(trioxan-4-yl)propanal is O=CC(=O)C(=O)C1CCOOO1.
What is the InChIKey of 2,3-dioxo-3-(trioxan-4-yl)propanal?
The InChIKey is ADFJKLPRSVQVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6/c7-3-4(8)6(9)5-1-2-10-12-11-5/h3,5H,1-2H2.
What are the key properties of 2,3-dioxo-3-(trioxan-4-yl)propanal?
2,3-dioxo-3-(trioxan-4-yl)propanal has a molecular weight of 174.11 g/mol, XLogP of -1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-3-(trioxan-4-yl)propanal is sourced from PubChem (CID 174921447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).