2-oxabicyclo[2.2.2]oct-5-en-3-one

C7H8O2 — CID 12569333

IUPAC2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1OC2C=CC1CC2
InChIInChI=1S/C7H8O2/c8-7-5-1-3-6(9-7)4-2-5/h1,3,5-6H,2,4H2
InChIKeyOBNPFXSOHOEJOI-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.88
Rot. Bonds

About 2-oxabicyclo[2.2.2]oct-5-en-3-one

2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 12569333) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID12569333
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESO=C1OC2C=CC1CC2
InChIInChI=1S/C7H8O2/c8-7-5-1-3-6(9-7)4-2-5/h1,3,5-6H,2,4H2
InChIKeyOBNPFXSOHOEJOI-UHFFFAOYSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
CID 548667
3,4,4a,5,6,8a-Hexahydrochromen-2-one
CID 12633607
(4aS,8aR)-3,4,4a,5,6,8a-hexahydrochromen-2-one
CID 70608789
7,8-Dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 85312133
(6R)-6-[(E)-prop-1-enyl]oxan-2-one
CID 134870379
(6R)-6-ethenyl-3-methyloxan-2-one
CID 134870515
(6R)-6-[(E)-but-1-enyl]-3-methyloxan-2-one
CID 134870699
(1R,4R,8R)-8-(hydroxymethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134912169
8-Propanoyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 134963797
(3S)-6-ethenyl-3-methyloxan-2-one
CID 135040702
7,8-Diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 135080337
(1S,4R,8R)-8-(2-fluoroethyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 10487351

Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of 2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 12569333) is 2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for 2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for 2-oxabicyclo[2.2.2]oct-5-en-3-one is O=C1OC2C=CC1CC2.
What is the InChIKey of 2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is OBNPFXSOHOEJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c8-7-5-1-3-6(9-7)4-2-5/h1,3,5-6H,2,4H2.
What are the key properties of 2-oxabicyclo[2.2.2]oct-5-en-3-one?
2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 124.14 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 12569333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).