2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one

C11H16O5 — CID 79869706

IUPAC2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one
SMILESCC(C)(O)CCOc1coc(CO)cc1=O
InChIInChI=1S/C11H16O5/c1-11(2,14)3-4-15-10-7-16-8(6-12)5-9(10)13/h5,7,12,14H,3-4,6H2,1-2H3
InChIKeyFYGLVJIYEOPPDV-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.67
Rot. Bonds5

About 2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one

2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one (PubChem CID 79869706) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one
PubChem CID79869706
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one
SMILESCC(C)(O)CCOc1coc(CO)cc1=O
InChIInChI=1S/C11H16O5/c1-11(2,14)3-4-15-10-7-16-8(6-12)5-9(10)13/h5,7,12,14H,3-4,6H2,1-2H3
InChIKeyFYGLVJIYEOPPDV-UHFFFAOYSA-N
XLogP0.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one (CID 79869706) is 2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one is CC(C)(O)CCOc1coc(CO)cc1=O.
What is the InChIKey of 2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one?
The InChIKey is FYGLVJIYEOPPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-11(2,14)3-4-15-10-7-16-8(6-12)5-9(10)13/h5,7,12,14H,3-4,6H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one?
2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one has a molecular weight of 228.24 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one is sourced from PubChem (CID 79869706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).