5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene

C8H12O — CID 22020046

IUPAC5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCCC1=CC2CC1CO2
InChIInChI=1S/C8H12O/c1-2-6-3-8-4-7(6)5-9-8/h3,7-8H,2,4-5H2,1H3
InChIKeyHXNWELZCPUUOLD-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.74
Rot. Bonds1

About 5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene

5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene (PubChem CID 22020046) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene
PubChem CID22020046
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCCC1=CC2CC1CO2
InChIInChI=1S/C8H12O/c1-2-6-3-8-4-7(6)5-9-8/h3,7-8H,2,4-5H2,1H3
InChIKeyHXNWELZCPUUOLD-UHFFFAOYSA-N
XLogP1.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene (CID 22020046) is 5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene is CCC1=CC2CC1CO2.
What is the InChIKey of 5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene?
The InChIKey is HXNWELZCPUUOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-6-3-8-4-7(6)5-9-8/h3,7-8H,2,4-5H2,1H3.
What are the key properties of 5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene?
5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene has a molecular weight of 124.18 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-oxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 22020046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).