2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C11H17NO4 — CID 593535

IUPAC2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCCN(CC)Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C11H17NO4/c1-3-12(4-2)6-10-11(15)9(14)5-8(7-13)16-10/h5,13,15H,3-4,6-7H2,1-2H3
InChIKeyWFEXVZXSHXQWAZ-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.68
Rot. Bonds5

About 2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 593535) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID593535
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCCN(CC)Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C11H17NO4/c1-3-12(4-2)6-10-11(15)9(14)5-8(7-13)16-10/h5,13,15H,3-4,6-7H2,1-2H3
InChIKeyWFEXVZXSHXQWAZ-UHFFFAOYSA-N
XLogP0.68
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 593535) is 2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one is CCN(CC)Cc1oc(CO)cc(=O)c1O.
What is the InChIKey of 2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is WFEXVZXSHXQWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-12(4-2)6-10-11(15)9(14)5-8(7-13)16-10/h5,13,15H,3-4,6-7H2,1-2H3.
What are the key properties of 2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 227.26 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 593535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).