3,9-dioxabicyclo[4.2.1]nonan-4-one

C7H10O3 — CID 135058074

IUPAC3,9-dioxabicyclo[4.2.1]nonan-4-one
SMILESO=C1CC2CCC(CO1)O2
InChIInChI=1S/C7H10O3/c8-7-3-5-1-2-6(10-5)4-9-7/h5-6H,1-4H2
InChIKeyABZQICHIWQKXSW-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.48
Rot. Bonds

About 3,9-dioxabicyclo[4.2.1]nonan-4-one

3,9-dioxabicyclo[4.2.1]nonan-4-one (PubChem CID 135058074) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 3,9-dioxabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name3,9-dioxabicyclo[4.2.1]nonan-4-one
PubChem CID135058074
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name3,9-dioxabicyclo[4.2.1]nonan-4-one
SMILESO=C1CC2CCC(CO1)O2
InChIInChI=1S/C7H10O3/c8-7-3-5-1-2-6(10-5)4-9-7/h5-6H,1-4H2
InChIKeyABZQICHIWQKXSW-UHFFFAOYSA-N
XLogP0.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9-dioxabicyclo[4.2.1]nonan-4-one?
The IUPAC name of 3,9-dioxabicyclo[4.2.1]nonan-4-one (CID 135058074) is 3,9-dioxabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for 3,9-dioxabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for 3,9-dioxabicyclo[4.2.1]nonan-4-one is O=C1CC2CCC(CO1)O2.
What is the InChIKey of 3,9-dioxabicyclo[4.2.1]nonan-4-one?
The InChIKey is ABZQICHIWQKXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c8-7-3-5-1-2-6(10-5)4-9-7/h5-6H,1-4H2.
What are the key properties of 3,9-dioxabicyclo[4.2.1]nonan-4-one?
3,9-dioxabicyclo[4.2.1]nonan-4-one has a molecular weight of 142.15 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 135058074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).