3-oxabicyclo[3.3.1]non-6-ene

C8H12O — CID 15744627

IUPAC3-oxabicyclo[3.3.1]non-6-ene
SMILESC1=CC2COCC(C1)C2
InChIInChI=1S/C8H12O/c1-2-7-4-8(3-1)6-9-5-7/h1-2,7-8H,3-6H2
InChIKeyURSHMLVALYJDFD-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.60
Rot. Bonds

About 3-oxabicyclo[3.3.1]non-6-ene

3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 15744627) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name3-oxabicyclo[3.3.1]non-6-ene
PubChem CID15744627
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3-oxabicyclo[3.3.1]non-6-ene
SMILESC1=CC2COCC(C1)C2
InChIInChI=1S/C8H12O/c1-2-7-4-8(3-1)6-9-5-7/h1-2,7-8H,3-6H2
InChIKeyURSHMLVALYJDFD-UHFFFAOYSA-N
XLogP1.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of 3-oxabicyclo[3.3.1]non-6-ene (CID 15744627) is 3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 3-oxabicyclo[3.3.1]non-6-ene is C1=CC2COCC(C1)C2.
What is the InChIKey of 3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is URSHMLVALYJDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-7-4-8(3-1)6-9-5-7/h1-2,7-8H,3-6H2.
What are the key properties of 3-oxabicyclo[3.3.1]non-6-ene?
3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 124.18 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 15744627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).