7-oxabicyclo[4.1.0]hept-4-en-2-one

C6H6O2 — CID 88598101

IUPAC7-oxabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1CC=CC2OC12
InChIInChI=1S/C6H6O2/c7-4-2-1-3-5-6(4)8-5/h1,3,5-6H,2H2
InChIKeyWLICCASTXRJKSN-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.28
Rot. Bonds

About 7-oxabicyclo[4.1.0]hept-4-en-2-one

7-oxabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 88598101) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]hept-4-en-2-one
PubChem CID88598101
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name7-oxabicyclo[4.1.0]hept-4-en-2-one
SMILESO=C1CC=CC2OC12
InChIInChI=1S/C6H6O2/c7-4-2-1-3-5-6(4)8-5/h1,3,5-6H,2H2
InChIKeyWLICCASTXRJKSN-UHFFFAOYSA-N
XLogP0.28
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.28
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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Related Compounds

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CID 163600534
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(2Z,14Z)-17,19-dioxabicyclo[14.3.0]nonadeca-2,14-dien-18-one
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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 7-oxabicyclo[4.1.0]hept-4-en-2-one (CID 88598101) is 7-oxabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for 7-oxabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 7-oxabicyclo[4.1.0]hept-4-en-2-one is O=C1CC=CC2OC12.
What is the InChIKey of 7-oxabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is WLICCASTXRJKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c7-4-2-1-3-5-6(4)8-5/h1,3,5-6H,2H2.
What are the key properties of 7-oxabicyclo[4.1.0]hept-4-en-2-one?
7-oxabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 110.11 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 88598101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).