1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde

C13H20O3 — CID 12659643

IUPAC1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCCOC12C=CC(OCC)(CC1)C(C=O)C2
InChIInChI=1S/C13H20O3/c1-3-15-12-5-7-13(8-6-12,16-4-2)11(9-12)10-14/h5,7,10-11H,3-4,6,8-9H2,1-2H3
InChIKeyMOXLNEOXNUXHOH-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.11
Rot. Bonds5

About 1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde

1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde (PubChem CID 12659643) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde
PubChem CID12659643
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCCOC12C=CC(OCC)(CC1)C(C=O)C2
InChIInChI=1S/C13H20O3/c1-3-15-12-5-7-13(8-6-12,16-4-2)11(9-12)10-14/h5,7,10-11H,3-4,6,8-9H2,1-2H3
InChIKeyMOXLNEOXNUXHOH-UHFFFAOYSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The IUPAC name of 1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde (CID 12659643) is 1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde.
What is the SMILES notation for 1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The canonical SMILES for 1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde is CCOC12C=CC(OCC)(CC1)C(C=O)C2.
What is the InChIKey of 1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The InChIKey is MOXLNEOXNUXHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-15-12-5-7-13(8-6-12,16-4-2)11(9-12)10-14/h5,7,10-11H,3-4,6,8-9H2,1-2H3.
What are the key properties of 1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethoxybicyclo[2.2.2]oct-5-ene-2-carbaldehyde is sourced from PubChem (CID 12659643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).