1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone

C13H22O4 — CID 116748604

IUPAC1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone
SMILESCOC1(C(=O)CC2CCOCC2)CCOCC1
InChIInChI=1S/C13H22O4/c1-15-13(4-8-17-9-5-13)12(14)10-11-2-6-16-7-3-11/h11H,2-10H2,1H3
InChIKeyNXWGGRONJZDLFC-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.57
Rot. Bonds4

About 1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone

1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone (PubChem CID 116748604) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone
PubChem CID116748604
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone
SMILESCOC1(C(=O)CC2CCOCC2)CCOCC1
InChIInChI=1S/C13H22O4/c1-15-13(4-8-17-9-5-13)12(14)10-11-2-6-16-7-3-11/h11H,2-10H2,1H3
InChIKeyNXWGGRONJZDLFC-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone (CID 116748604) is 1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone is COC1(C(=O)CC2CCOCC2)CCOCC1.
What is the InChIKey of 1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone?
The InChIKey is NXWGGRONJZDLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-15-13(4-8-17-9-5-13)12(14)10-11-2-6-16-7-3-11/h11H,2-10H2,1H3.
What are the key properties of 1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone?
1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone has a molecular weight of 242.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 116748604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).