6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione

C8H8O3 — CID 150741525

IUPAC6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione
SMILESC=CC12CCC(=O)C(=O)C1O2
InChIInChI=1S/C8H8O3/c1-2-8-4-3-5(9)6(10)7(8)11-8/h2,7H,1,3-4H2
InChIKeyJTYLJKWUDDWKFC-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.24
Rot. Bonds1

About 6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione

6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione (PubChem CID 150741525) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione.

Molecular Properties

Compound Name6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione
PubChem CID150741525
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione
SMILESC=CC12CCC(=O)C(=O)C1O2
InChIInChI=1S/C8H8O3/c1-2-8-4-3-5(9)6(10)7(8)11-8/h2,7H,1,3-4H2
InChIKeyJTYLJKWUDDWKFC-UHFFFAOYSA-N
XLogP0.24
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione?
The IUPAC name of 6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione (CID 150741525) is 6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione.
What is the SMILES notation for 6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione?
The canonical SMILES for 6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione is C=CC12CCC(=O)C(=O)C1O2.
What is the InChIKey of 6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione?
The InChIKey is JTYLJKWUDDWKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-2-8-4-3-5(9)6(10)7(8)11-8/h2,7H,1,3-4H2.
What are the key properties of 6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione?
6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione has a molecular weight of 152.15 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-7-oxabicyclo[4.1.0]heptane-2,3-dione is sourced from PubChem (CID 150741525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).