3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal

C6H5BO6 — CID 153278176

IUPAC3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal
SMILESCC(=CC=O)OB1OC(=O)C(=O)O1
InChIInChI=1S/C6H5BO6/c1-4(2-3-8)11-7-12-5(9)6(10)13-7/h2-3H,1H3
InChIKeyPQNVEDITIHHFOW-UHFFFAOYSA-N
MW183.91 g/mol
LogP-0.81
Rot. Bonds3

About 3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal

3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal (PubChem CID 153278176) has the molecular formula C6H5BO6 and a molecular weight of 183.91 g/mol. Its IUPAC name is 3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal.

Molecular Properties

Compound Name3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal
PubChem CID153278176
Molecular FormulaC6H5BO6
Molecular Weight183.91 g/mol
Exact Mass184.02
IUPAC Name3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal
SMILESCC(=CC=O)OB1OC(=O)C(=O)O1
InChIInChI=1S/C6H5BO6/c1-4(2-3-8)11-7-12-5(9)6(10)13-7/h2-3H,1H3
InChIKeyPQNVEDITIHHFOW-UHFFFAOYSA-N
XLogP-0.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.91
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal?
The IUPAC name of 3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal (CID 153278176) is 3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal.
What is the SMILES notation for 3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal?
The canonical SMILES for 3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal is CC(=CC=O)OB1OC(=O)C(=O)O1.
What is the InChIKey of 3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal?
The InChIKey is PQNVEDITIHHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BO6/c1-4(2-3-8)11-7-12-5(9)6(10)13-7/h2-3H,1H3.
What are the key properties of 3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal?
3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal has a molecular weight of 183.91 g/mol, XLogP of -0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dioxo-1,3,2-dioxaborolan-2-yl)oxy]but-2-enal is sourced from PubChem (CID 153278176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).