2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone

C13H22O4 — CID 104752218

IUPAC2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone
SMILESCC1CC(OCC(=O)C2CCOC2)CC(C)O1
InChIInChI=1S/C13H22O4/c1-9-5-12(6-10(2)17-9)16-8-13(14)11-3-4-15-7-11/h9-12H,3-8H2,1-2H3
InChIKeyAALUAPYISJKRNT-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.56
Rot. Bonds4

About 2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone

2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone (PubChem CID 104752218) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone
PubChem CID104752218
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone
SMILESCC1CC(OCC(=O)C2CCOC2)CC(C)O1
InChIInChI=1S/C13H22O4/c1-9-5-12(6-10(2)17-9)16-8-13(14)11-3-4-15-7-11/h9-12H,3-8H2,1-2H3
InChIKeyAALUAPYISJKRNT-UHFFFAOYSA-N
XLogP1.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone (CID 104752218) is 2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone is CC1CC(OCC(=O)C2CCOC2)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone?
The InChIKey is AALUAPYISJKRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-9-5-12(6-10(2)17-9)16-8-13(14)11-3-4-15-7-11/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone?
2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone has a molecular weight of 242.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyloxan-4-yl)oxy-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104752218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).