4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one

C8H12O3 — CID 13429345

IUPAC4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
SMILESCC1COC2CC(=O)CC1O2
InChIInChI=1S/C8H12O3/c1-5-4-10-8-3-6(9)2-7(5)11-8/h5,7-8H,2-4H2,1H3
InChIKeyDXUVEDKKCVVSCC-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.73
Rot. Bonds

About 4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one

4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one (PubChem CID 13429345) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
PubChem CID13429345
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
SMILESCC1COC2CC(=O)CC1O2
InChIInChI=1S/C8H12O3/c1-5-4-10-8-3-6(9)2-7(5)11-8/h5,7-8H,2-4H2,1H3
InChIKeyDXUVEDKKCVVSCC-UHFFFAOYSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one (CID 13429345) is 4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one is CC1COC2CC(=O)CC1O2.
What is the InChIKey of 4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The InChIKey is DXUVEDKKCVVSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-4-10-8-3-6(9)2-7(5)11-8/h5,7-8H,2-4H2,1H3.
What are the key properties of 4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one has a molecular weight of 156.18 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 13429345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).