5-hydroxy-2-(propoxymethyl)pyran-4-one

C9H12O4 — CID 10555631

IUPAC5-hydroxy-2-(propoxymethyl)pyran-4-one
SMILESCCCOCc1cc(=O)c(O)co1
InChIInChI=1S/C9H12O4/c1-2-3-12-5-7-4-8(10)9(11)6-13-7/h4,6,11H,2-3,5H2,1H3
InChIKeyFBZULOLFDXXALC-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.27
Rot. Bonds4

About 5-hydroxy-2-(propoxymethyl)pyran-4-one

5-hydroxy-2-(propoxymethyl)pyran-4-one (PubChem CID 10555631) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-hydroxy-2-(propoxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(propoxymethyl)pyran-4-one
PubChem CID10555631
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name5-hydroxy-2-(propoxymethyl)pyran-4-one
SMILESCCCOCc1cc(=O)c(O)co1
InChIInChI=1S/C9H12O4/c1-2-3-12-5-7-4-8(10)9(11)6-13-7/h4,6,11H,2-3,5H2,1H3
InChIKeyFBZULOLFDXXALC-UHFFFAOYSA-N
XLogP1.27
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-hydroxy-2-(propoxymethyl)pyran-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 5-hydroxy-2-(propoxymethyl)pyran-4-one?
The IUPAC name of 5-hydroxy-2-(propoxymethyl)pyran-4-one (CID 10555631) is 5-hydroxy-2-(propoxymethyl)pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-(propoxymethyl)pyran-4-one?
The canonical SMILES for 5-hydroxy-2-(propoxymethyl)pyran-4-one is CCCOCc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-(propoxymethyl)pyran-4-one?
The InChIKey is FBZULOLFDXXALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-3-12-5-7-4-8(10)9(11)6-13-7/h4,6,11H,2-3,5H2,1H3.
What are the key properties of 5-hydroxy-2-(propoxymethyl)pyran-4-one?
5-hydroxy-2-(propoxymethyl)pyran-4-one has a molecular weight of 184.19 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(propoxymethyl)pyran-4-one is sourced from PubChem (CID 10555631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).