2-oxabicyclo[2.2.2]oct-5-ene

C7H10O — CID 14714336

IUPAC2-oxabicyclo[2.2.2]oct-5-ene
SMILESC1=CC2CCC1CO2
InChIInChI=1S/C7H10O/c1-3-7-4-2-6(1)5-8-7/h1,3,6-7H,2,4-5H2
InChIKeyPJOQJJKNKDFGHO-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.35
Rot. Bonds

About 2-oxabicyclo[2.2.2]oct-5-ene

2-oxabicyclo[2.2.2]oct-5-ene (PubChem CID 14714336) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 2-oxabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name2-oxabicyclo[2.2.2]oct-5-ene
PubChem CID14714336
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name2-oxabicyclo[2.2.2]oct-5-ene
SMILESC1=CC2CCC1CO2
InChIInChI=1S/C7H10O/c1-3-7-4-2-6(1)5-8-7/h1,3,6-7H,2,4-5H2
InChIKeyPJOQJJKNKDFGHO-UHFFFAOYSA-N
XLogP1.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.35
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 2-oxabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 2-oxabicyclo[2.2.2]oct-5-ene (CID 14714336) is 2-oxabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 2-oxabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 2-oxabicyclo[2.2.2]oct-5-ene is C1=CC2CCC1CO2.
What is the InChIKey of 2-oxabicyclo[2.2.2]oct-5-ene?
The InChIKey is PJOQJJKNKDFGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-3-7-4-2-6(1)5-8-7/h1,3,6-7H,2,4-5H2.
What are the key properties of 2-oxabicyclo[2.2.2]oct-5-ene?
2-oxabicyclo[2.2.2]oct-5-ene has a molecular weight of 110.16 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 14714336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).