2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C10H12O3 — CID 19880491

IUPAC2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCOc1cc2cc(OCC)c1o2
InChIInChI=1S/C10H12O3/c1-3-11-8-5-7-6-9(12-4-2)10(8)13-7/h5-6H,3-4H2,1-2H3
InChIKeyUARZSZWNYUJZCJ-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.67
Rot. Bonds4

About 2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene

2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 19880491) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID19880491
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCCOc1cc2cc(OCC)c1o2
InChIInChI=1S/C10H12O3/c1-3-11-8-5-7-6-9(12-4-2)10(8)13-7/h5-6H,3-4H2,1-2H3
InChIKeyUARZSZWNYUJZCJ-UHFFFAOYSA-N
XLogP2.67
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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CID 18943225
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Frequently Asked Questions

What is the IUPAC name of 2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 19880491) is 2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is CCOc1cc2cc(OCC)c1o2.
What is the InChIKey of 2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is UARZSZWNYUJZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-11-8-5-7-6-9(12-4-2)10(8)13-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 180.20 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethoxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 19880491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).