3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione

C13H20O4 — CID 69190780

IUPAC3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione
SMILESO=C1CCCC(=O)OCC2CCC(CC2)CO1
InChIInChI=1S/C13H20O4/c14-12-2-1-3-13(15)17-9-11-6-4-10(5-7-11)8-16-12/h10-11H,1-9H2
InChIKeyKPNIOSGZSYOFKK-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds

About 3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione

3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione (PubChem CID 69190780) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione.

Molecular Properties

Compound Name3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione
PubChem CID69190780
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione
SMILESO=C1CCCC(=O)OCC2CCC(CC2)CO1
InChIInChI=1S/C13H20O4/c14-12-2-1-3-13(15)17-9-11-6-4-10(5-7-11)8-16-12/h10-11H,1-9H2
InChIKeyKPNIOSGZSYOFKK-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione?
The IUPAC name of 3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione (CID 69190780) is 3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione.
What is the SMILES notation for 3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione?
The canonical SMILES for 3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione is O=C1CCCC(=O)OCC2CCC(CC2)CO1.
What is the InChIKey of 3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione?
The InChIKey is KPNIOSGZSYOFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c14-12-2-1-3-13(15)17-9-11-6-4-10(5-7-11)8-16-12/h10-11H,1-9H2.
What are the key properties of 3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione?
3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione has a molecular weight of 240.30 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxabicyclo[9.2.2]pentadecane-4,8-dione is sourced from PubChem (CID 69190780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).