3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one

C10H14O4 — CID 10584101

IUPAC3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one
SMILESCCCC(O)c1oc(C)cc(=O)c1O
InChIInChI=1S/C10H14O4/c1-3-4-7(11)10-9(13)8(12)5-6(2)14-10/h5,7,11,13H,3-4H2,1-2H3
InChIKeyQLMREDMWNQSTKK-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.49
Rot. Bonds3

About 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one

3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one (PubChem CID 10584101) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one
PubChem CID10584101
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one
SMILESCCCC(O)c1oc(C)cc(=O)c1O
InChIInChI=1S/C10H14O4/c1-3-4-7(11)10-9(13)8(12)5-6(2)14-10/h5,7,11,13H,3-4H2,1-2H3
InChIKeyQLMREDMWNQSTKK-UHFFFAOYSA-N
XLogP1.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-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 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one (CID 10584101) is 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one is CCCC(O)c1oc(C)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one?
The InChIKey is QLMREDMWNQSTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-4-7(11)10-9(13)8(12)5-6(2)14-10/h5,7,11,13H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one?
3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one has a molecular weight of 198.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-hydroxybutyl)-6-methylpyran-4-one is sourced from PubChem (CID 10584101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).