3-decanoyl-4-hydroxy-6-nonylpyran-2-one

C24H40O4 — CID 54736658

IUPAC3-decanoyl-4-hydroxy-6-nonylpyran-2-one
SMILESCCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCC)oc1=O
InChIInChI=1S/C24H40O4/c1-3-5-7-9-11-13-15-17-20-19-22(26)23(24(27)28-20)21(25)18-16-14-12-10-8-6-4-2/h19,26H,3-18H2,1-2H3
InChIKeyFFXYZCMDXPBYIG-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.96
Rot. Bonds17

About 3-decanoyl-4-hydroxy-6-nonylpyran-2-one

3-decanoyl-4-hydroxy-6-nonylpyran-2-one (PubChem CID 54736658) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 3-decanoyl-4-hydroxy-6-nonylpyran-2-one.

Molecular Properties

Compound Name3-decanoyl-4-hydroxy-6-nonylpyran-2-one
PubChem CID54736658
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name3-decanoyl-4-hydroxy-6-nonylpyran-2-one
SMILESCCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCC)oc1=O
InChIInChI=1S/C24H40O4/c1-3-5-7-9-11-13-15-17-20-19-22(26)23(24(27)28-20)21(25)18-16-14-12-10-8-6-4-2/h19,26H,3-18H2,1-2H3
InChIKeyFFXYZCMDXPBYIG-UHFFFAOYSA-N
XLogP6.96
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-decanoyl-4-hydroxy-6-nonylpyran-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 3-decanoyl-4-hydroxy-6-nonylpyran-2-one?
The IUPAC name of 3-decanoyl-4-hydroxy-6-nonylpyran-2-one (CID 54736658) is 3-decanoyl-4-hydroxy-6-nonylpyran-2-one.
What is the SMILES notation for 3-decanoyl-4-hydroxy-6-nonylpyran-2-one?
The canonical SMILES for 3-decanoyl-4-hydroxy-6-nonylpyran-2-one is CCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCC)oc1=O.
What is the InChIKey of 3-decanoyl-4-hydroxy-6-nonylpyran-2-one?
The InChIKey is FFXYZCMDXPBYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-3-5-7-9-11-13-15-17-20-19-22(26)23(24(27)28-20)21(25)18-16-14-12-10-8-6-4-2/h19,26H,3-18H2,1-2H3.
What are the key properties of 3-decanoyl-4-hydroxy-6-nonylpyran-2-one?
3-decanoyl-4-hydroxy-6-nonylpyran-2-one has a molecular weight of 392.58 g/mol, XLogP of 6.96, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decanoyl-4-hydroxy-6-nonylpyran-2-one is sourced from PubChem (CID 54736658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).