5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one

C14H19NO5 — CID 79021215

IUPAC5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=C(COc1coc(CO)cc1=O)N1CCCCCC1
InChIInChI=1S/C14H19NO5/c16-8-11-7-12(17)13(9-19-11)20-10-14(18)15-5-3-1-2-4-6-15/h7,9,16H,1-6,8,10H2
InChIKeyNPPAIXMZIWPVTD-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.91
Rot. Bonds4

About 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one

5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one (PubChem CID 79021215) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one
PubChem CID79021215
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one
SMILESO=C(COc1coc(CO)cc1=O)N1CCCCCC1
InChIInChI=1S/C14H19NO5/c16-8-11-7-12(17)13(9-19-11)20-10-14(18)15-5-3-1-2-4-6-15/h7,9,16H,1-6,8,10H2
InChIKeyNPPAIXMZIWPVTD-UHFFFAOYSA-N
XLogP0.91
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one (CID 79021215) is 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one is O=C(COc1coc(CO)cc1=O)N1CCCCCC1.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one?
The InChIKey is NPPAIXMZIWPVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c16-8-11-7-12(17)13(9-19-11)20-10-14(18)15-5-3-1-2-4-6-15/h7,9,16H,1-6,8,10H2.
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one?
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one has a molecular weight of 281.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 79021215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).