2-oxabicyclo[2.1.1]hexane-4-carbaldehyde

C6H8O2 — CID 138111923

IUPAC2-oxabicyclo[2.1.1]hexane-4-carbaldehyde
SMILESO=CC12COC(C1)C2
InChIInChI=1S/C6H8O2/c7-3-6-1-5(2-6)8-4-6/h3,5H,1-2,4H2
InChIKeyJUCGRAFNXFRISG-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.36
Rot. Bonds1

About 2-oxabicyclo[2.1.1]hexane-4-carbaldehyde

2-oxabicyclo[2.1.1]hexane-4-carbaldehyde (PubChem CID 138111923) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-oxabicyclo[2.1.1]hexane-4-carbaldehyde.

Molecular Properties

Compound Name2-oxabicyclo[2.1.1]hexane-4-carbaldehyde
PubChem CID138111923
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-oxabicyclo[2.1.1]hexane-4-carbaldehyde
SMILESO=CC12COC(C1)C2
InChIInChI=1S/C6H8O2/c7-3-6-1-5(2-6)8-4-6/h3,5H,1-2,4H2
InChIKeyJUCGRAFNXFRISG-UHFFFAOYSA-N
XLogP0.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[2.1.1]hexane-4-carbaldehyde?
The IUPAC name of 2-oxabicyclo[2.1.1]hexane-4-carbaldehyde (CID 138111923) is 2-oxabicyclo[2.1.1]hexane-4-carbaldehyde.
What is the SMILES notation for 2-oxabicyclo[2.1.1]hexane-4-carbaldehyde?
The canonical SMILES for 2-oxabicyclo[2.1.1]hexane-4-carbaldehyde is O=CC12COC(C1)C2.
What is the InChIKey of 2-oxabicyclo[2.1.1]hexane-4-carbaldehyde?
The InChIKey is JUCGRAFNXFRISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c7-3-6-1-5(2-6)8-4-6/h3,5H,1-2,4H2.
What are the key properties of 2-oxabicyclo[2.1.1]hexane-4-carbaldehyde?
2-oxabicyclo[2.1.1]hexane-4-carbaldehyde has a molecular weight of 112.13 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[2.1.1]hexane-4-carbaldehyde is sourced from PubChem (CID 138111923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).