4-ethenylbicyclo[3.3.1]nonane-2,7-dione

C11H14O2 — CID 543765

IUPAC4-ethenylbicyclo[3.3.1]nonane-2,7-dione
SMILESC=CC1CC(=O)C2CC(=O)CC1C2
InChIInChI=1S/C11H14O2/c1-2-7-6-11(13)9-3-8(7)4-10(12)5-9/h2,7-9H,1,3-6H2
InChIKeyOFUBEFSHNRWOLA-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.75
Rot. Bonds1

About 4-ethenylbicyclo[3.3.1]nonane-2,7-dione

4-ethenylbicyclo[3.3.1]nonane-2,7-dione (PubChem CID 543765) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-ethenylbicyclo[3.3.1]nonane-2,7-dione.

Molecular Properties

Compound Name4-ethenylbicyclo[3.3.1]nonane-2,7-dione
PubChem CID543765
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-ethenylbicyclo[3.3.1]nonane-2,7-dione
SMILESC=CC1CC(=O)C2CC(=O)CC1C2
InChIInChI=1S/C11H14O2/c1-2-7-6-11(13)9-3-8(7)4-10(12)5-9/h2,7-9H,1,3-6H2
InChIKeyOFUBEFSHNRWOLA-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-ethenylbicyclo[3.3.1]nonane-2,7-dione?
The IUPAC name of 4-ethenylbicyclo[3.3.1]nonane-2,7-dione (CID 543765) is 4-ethenylbicyclo[3.3.1]nonane-2,7-dione.
What is the SMILES notation for 4-ethenylbicyclo[3.3.1]nonane-2,7-dione?
The canonical SMILES for 4-ethenylbicyclo[3.3.1]nonane-2,7-dione is C=CC1CC(=O)C2CC(=O)CC1C2.
What is the InChIKey of 4-ethenylbicyclo[3.3.1]nonane-2,7-dione?
The InChIKey is OFUBEFSHNRWOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-7-6-11(13)9-3-8(7)4-10(12)5-9/h2,7-9H,1,3-6H2.
What are the key properties of 4-ethenylbicyclo[3.3.1]nonane-2,7-dione?
4-ethenylbicyclo[3.3.1]nonane-2,7-dione has a molecular weight of 178.23 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylbicyclo[3.3.1]nonane-2,7-dione is sourced from PubChem (CID 543765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).