4-hydroxy-6-(2-oxononadecyl)pyran-2-one

C24H40O4 — CID 86583424

IUPAC4-hydroxy-6-(2-oxononadecyl)pyran-2-one
SMILESCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)18-23-19-22(26)20-24(27)28-23/h19-20,26H,2-18H2,1H3
InChIKeyGBAFNXLIBBSENQ-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.72
Rot. Bonds18

About 4-hydroxy-6-(2-oxononadecyl)pyran-2-one

4-hydroxy-6-(2-oxononadecyl)pyran-2-one (PubChem CID 86583424) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4-hydroxy-6-(2-oxononadecyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(2-oxononadecyl)pyran-2-one
PubChem CID86583424
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name4-hydroxy-6-(2-oxononadecyl)pyran-2-one
SMILESCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)18-23-19-22(26)20-24(27)28-23/h19-20,26H,2-18H2,1H3
InChIKeyGBAFNXLIBBSENQ-UHFFFAOYSA-N
XLogP6.72
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-(2-oxononadecyl)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 4-hydroxy-6-(2-oxononadecyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(2-oxononadecyl)pyran-2-one (CID 86583424) is 4-hydroxy-6-(2-oxononadecyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(2-oxononadecyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(2-oxononadecyl)pyran-2-one is CCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(2-oxononadecyl)pyran-2-one?
The InChIKey is GBAFNXLIBBSENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)18-23-19-22(26)20-24(27)28-23/h19-20,26H,2-18H2,1H3.
What are the key properties of 4-hydroxy-6-(2-oxononadecyl)pyran-2-one?
4-hydroxy-6-(2-oxononadecyl)pyran-2-one has a molecular weight of 392.58 g/mol, XLogP of 6.72, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2-oxononadecyl)pyran-2-one is sourced from PubChem (CID 86583424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).