7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

C11H16O2 — CID 135080337

IUPAC7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCCC1C2C=CC(C(=O)O2)C1CC
InChIInChI=1S/C11H16O2/c1-3-7-8(4-2)10-6-5-9(7)11(12)13-10/h5-10H,3-4H2,1-2H3
InChIKeyHCBSMMKJKDZMEV-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds2

About 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 135080337) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID135080337
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCCC1C2C=CC(C(=O)O2)C1CC
InChIInChI=1S/C11H16O2/c1-3-7-8(4-2)10-6-5-9(7)11(12)13-10/h5-10H,3-4H2,1-2H3
InChIKeyHCBSMMKJKDZMEV-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 135080337) is 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is CCC1C2C=CC(C(=O)O2)C1CC.
What is the InChIKey of 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is HCBSMMKJKDZMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-7-8(4-2)10-6-5-9(7)11(12)13-10/h5-10H,3-4H2,1-2H3.
What are the key properties of 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 180.25 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 135080337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).