6-hexyl-4-methoxy-3-nonanoylpyran-2-one

C21H34O4 — CID 54003606

IUPAC6-hexyl-4-methoxy-3-nonanoylpyran-2-one
SMILESCCCCCCCCC(=O)c1c(OC)cc(CCCCCC)oc1=O
InChIInChI=1S/C21H34O4/c1-4-6-8-10-11-13-15-18(22)20-19(24-3)16-17(25-21(20)23)14-12-9-7-5-2/h16H,4-15H2,1-3H3
InChIKeyKNHXVPQVYAVMSE-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.70
Rot. Bonds14

About 6-hexyl-4-methoxy-3-nonanoylpyran-2-one

6-hexyl-4-methoxy-3-nonanoylpyran-2-one (PubChem CID 54003606) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 6-hexyl-4-methoxy-3-nonanoylpyran-2-one.

Molecular Properties

Compound Name6-hexyl-4-methoxy-3-nonanoylpyran-2-one
PubChem CID54003606
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name6-hexyl-4-methoxy-3-nonanoylpyran-2-one
SMILESCCCCCCCCC(=O)c1c(OC)cc(CCCCCC)oc1=O
InChIInChI=1S/C21H34O4/c1-4-6-8-10-11-13-15-18(22)20-19(24-3)16-17(25-21(20)23)14-12-9-7-5-2/h16H,4-15H2,1-3H3
InChIKeyKNHXVPQVYAVMSE-UHFFFAOYSA-N
XLogP5.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hexyl-4-methoxy-3-nonanoylpyran-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 6-hexyl-4-methoxy-3-nonanoylpyran-2-one?
The IUPAC name of 6-hexyl-4-methoxy-3-nonanoylpyran-2-one (CID 54003606) is 6-hexyl-4-methoxy-3-nonanoylpyran-2-one.
What is the SMILES notation for 6-hexyl-4-methoxy-3-nonanoylpyran-2-one?
The canonical SMILES for 6-hexyl-4-methoxy-3-nonanoylpyran-2-one is CCCCCCCCC(=O)c1c(OC)cc(CCCCCC)oc1=O.
What is the InChIKey of 6-hexyl-4-methoxy-3-nonanoylpyran-2-one?
The InChIKey is KNHXVPQVYAVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-6-8-10-11-13-15-18(22)20-19(24-3)16-17(25-21(20)23)14-12-9-7-5-2/h16H,4-15H2,1-3H3.
What are the key properties of 6-hexyl-4-methoxy-3-nonanoylpyran-2-one?
6-hexyl-4-methoxy-3-nonanoylpyran-2-one has a molecular weight of 350.50 g/mol, XLogP of 5.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-4-methoxy-3-nonanoylpyran-2-one is sourced from PubChem (CID 54003606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).