2-(dioxolan-4-yl)-2-oxoacetaldehyde

C5H6O4 — CID 174541850

IUPAC2-(dioxolan-4-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1COOC1
InChIInChI=1S/C5H6O4/c6-1-5(7)4-2-8-9-3-4/h1,4H,2-3H2
InChIKeyQNJUDRZRKAFNDN-UHFFFAOYSA-N
MW130.10 g/mol
LogP-0.67
Rot. Bonds2

About 2-(dioxolan-4-yl)-2-oxoacetaldehyde

2-(dioxolan-4-yl)-2-oxoacetaldehyde (PubChem CID 174541850) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is 2-(dioxolan-4-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(dioxolan-4-yl)-2-oxoacetaldehyde
PubChem CID174541850
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name2-(dioxolan-4-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1COOC1
InChIInChI=1S/C5H6O4/c6-1-5(7)4-2-8-9-3-4/h1,4H,2-3H2
InChIKeyQNJUDRZRKAFNDN-UHFFFAOYSA-N
XLogP-0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(dioxolan-4-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(dioxolan-4-yl)-2-oxoacetaldehyde (CID 174541850) is 2-(dioxolan-4-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(dioxolan-4-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(dioxolan-4-yl)-2-oxoacetaldehyde is O=CC(=O)C1COOC1.
What is the InChIKey of 2-(dioxolan-4-yl)-2-oxoacetaldehyde?
The InChIKey is QNJUDRZRKAFNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4/c6-1-5(7)4-2-8-9-3-4/h1,4H,2-3H2.
What are the key properties of 2-(dioxolan-4-yl)-2-oxoacetaldehyde?
2-(dioxolan-4-yl)-2-oxoacetaldehyde has a molecular weight of 130.10 g/mol, XLogP of -0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dioxolan-4-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174541850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).