bicyclo[7.3.1]tridecane-10,12-dione

C13H20O2 — CID 86112155

IUPACbicyclo[7.3.1]tridecane-10,12-dione
SMILESO=C1CC(=O)C2CCCCCCCC1C2
InChIInChI=1S/C13H20O2/c14-12-9-13(15)11-7-5-3-1-2-4-6-10(12)8-11/h10-11H,1-9H2
InChIKeyOYOIZODQJOKGHM-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.90
Rot. Bonds

About bicyclo[7.3.1]tridecane-10,12-dione

bicyclo[7.3.1]tridecane-10,12-dione (PubChem CID 86112155) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is bicyclo[7.3.1]tridecane-10,12-dione.

Molecular Properties

Compound Namebicyclo[7.3.1]tridecane-10,12-dione
PubChem CID86112155
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namebicyclo[7.3.1]tridecane-10,12-dione
SMILESO=C1CC(=O)C2CCCCCCCC1C2
InChIInChI=1S/C13H20O2/c14-12-9-13(15)11-7-5-3-1-2-4-6-10(12)8-11/h10-11H,1-9H2
InChIKeyOYOIZODQJOKGHM-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[7.3.1]tridecane-10,12-dione?
The IUPAC name of bicyclo[7.3.1]tridecane-10,12-dione (CID 86112155) is bicyclo[7.3.1]tridecane-10,12-dione.
What is the SMILES notation for bicyclo[7.3.1]tridecane-10,12-dione?
The canonical SMILES for bicyclo[7.3.1]tridecane-10,12-dione is O=C1CC(=O)C2CCCCCCCC1C2.
What is the InChIKey of bicyclo[7.3.1]tridecane-10,12-dione?
The InChIKey is OYOIZODQJOKGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c14-12-9-13(15)11-7-5-3-1-2-4-6-10(12)8-11/h10-11H,1-9H2.
What are the key properties of bicyclo[7.3.1]tridecane-10,12-dione?
bicyclo[7.3.1]tridecane-10,12-dione has a molecular weight of 208.30 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[7.3.1]tridecane-10,12-dione is sourced from PubChem (CID 86112155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).