8-oxabicyclo[5.1.0]oct-5-en-3-one

C7H8O2 — CID 130028273

IUPAC8-oxabicyclo[5.1.0]oct-5-en-3-one
SMILESO=C1CC=CC2OC2C1
InChIInChI=1S/C7H8O2/c8-5-2-1-3-6-7(4-5)9-6/h1,3,6-7H,2,4H2
InChIKeyYCORJQKIHAQKQV-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.67
Rot. Bonds

About 8-oxabicyclo[5.1.0]oct-5-en-3-one

8-oxabicyclo[5.1.0]oct-5-en-3-one (PubChem CID 130028273) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 8-oxabicyclo[5.1.0]oct-5-en-3-one.

Molecular Properties

Compound Name8-oxabicyclo[5.1.0]oct-5-en-3-one
PubChem CID130028273
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name8-oxabicyclo[5.1.0]oct-5-en-3-one
SMILESO=C1CC=CC2OC2C1
InChIInChI=1S/C7H8O2/c8-5-2-1-3-6-7(4-5)9-6/h1,3,6-7H,2,4H2
InChIKeyYCORJQKIHAQKQV-UHFFFAOYSA-N
XLogP0.67
TPSA29.60 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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-oxabicyclo[5.1.0]oct-5-en-3-one?
The IUPAC name of 8-oxabicyclo[5.1.0]oct-5-en-3-one (CID 130028273) is 8-oxabicyclo[5.1.0]oct-5-en-3-one.
What is the SMILES notation for 8-oxabicyclo[5.1.0]oct-5-en-3-one?
The canonical SMILES for 8-oxabicyclo[5.1.0]oct-5-en-3-one is O=C1CC=CC2OC2C1.
What is the InChIKey of 8-oxabicyclo[5.1.0]oct-5-en-3-one?
The InChIKey is YCORJQKIHAQKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c8-5-2-1-3-6-7(4-5)9-6/h1,3,6-7H,2,4H2.
What are the key properties of 8-oxabicyclo[5.1.0]oct-5-en-3-one?
8-oxabicyclo[5.1.0]oct-5-en-3-one has a molecular weight of 124.14 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxabicyclo[5.1.0]oct-5-en-3-one is sourced from PubChem (CID 130028273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).