6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one

C11H14O5 — CID 155548035

IUPAC6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one
SMILESCCC(=O)Cc1c(OC)cc(=O)oc1CO
InChIInChI=1S/C11H14O5/c1-3-7(13)4-8-9(15-2)5-11(14)16-10(8)6-12/h5,12H,3-4,6H2,1-2H3
InChIKeyLVJPFLXDJBAQNB-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.66
Rot. Bonds5

About 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one

6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one (PubChem CID 155548035) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one
PubChem CID155548035
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one
SMILESCCC(=O)Cc1c(OC)cc(=O)oc1CO
InChIInChI=1S/C11H14O5/c1-3-7(13)4-8-9(15-2)5-11(14)16-10(8)6-12/h5,12H,3-4,6H2,1-2H3
InChIKeyLVJPFLXDJBAQNB-UHFFFAOYSA-N
XLogP0.66
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one?
The IUPAC name of 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one (CID 155548035) is 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one.
What is the SMILES notation for 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one?
The canonical SMILES for 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one is CCC(=O)Cc1c(OC)cc(=O)oc1CO.
What is the InChIKey of 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one?
The InChIKey is LVJPFLXDJBAQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-7(13)4-8-9(15-2)5-11(14)16-10(8)6-12/h5,12H,3-4,6H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one?
6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one has a molecular weight of 226.23 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-methoxy-5-(2-oxobutyl)pyran-2-one is sourced from PubChem (CID 155548035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).