6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one

C9H12O3 — CID 13031644

IUPAC6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCCOC1CC2OC1C=CC2=O
InChIInChI=1S/C9H12O3/c1-2-11-9-5-8-6(10)3-4-7(9)12-8/h3-4,7-9H,2,5H2,1H3
InChIKeyCUWSWPRAIJBOOA-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.69
Rot. Bonds2

About 6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one

6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 13031644) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID13031644
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one
SMILESCCOC1CC2OC1C=CC2=O
InChIInChI=1S/C9H12O3/c1-2-11-9-5-8-6(10)3-4-7(9)12-8/h3-4,7-9H,2,5H2,1H3
InChIKeyCUWSWPRAIJBOOA-UHFFFAOYSA-N
XLogP0.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one (CID 13031644) is 6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one is CCOC1CC2OC1C=CC2=O.
What is the InChIKey of 6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is CUWSWPRAIJBOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-11-9-5-8-6(10)3-4-7(9)12-8/h3-4,7-9H,2,5H2,1H3.
What are the key properties of 6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one?
6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-8-oxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 13031644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).