6-hexadecan-2-yl-4-hydroxypyran-2-one

C21H36O3 — CID 91825617

IUPAC6-hexadecan-2-yl-4-hydroxypyran-2-one
SMILESCCCCCCCCCCCCCCC(C)c1cc(O)cc(=O)o1
InChIInChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)20-16-19(22)17-21(23)24-20/h16-18,22H,3-15H2,1-2H3
InChIKeyKUYGLUMCPODHIJ-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.54
Rot. Bonds14

About 6-hexadecan-2-yl-4-hydroxypyran-2-one

6-hexadecan-2-yl-4-hydroxypyran-2-one (PubChem CID 91825617) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 6-hexadecan-2-yl-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-hexadecan-2-yl-4-hydroxypyran-2-one
PubChem CID91825617
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name6-hexadecan-2-yl-4-hydroxypyran-2-one
SMILESCCCCCCCCCCCCCCC(C)c1cc(O)cc(=O)o1
InChIInChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)20-16-19(22)17-21(23)24-20/h16-18,22H,3-15H2,1-2H3
InChIKeyKUYGLUMCPODHIJ-UHFFFAOYSA-N
XLogP6.54
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexadecan-2-yl-4-hydroxypyran-2-one?
The IUPAC name of 6-hexadecan-2-yl-4-hydroxypyran-2-one (CID 91825617) is 6-hexadecan-2-yl-4-hydroxypyran-2-one.
What is the SMILES notation for 6-hexadecan-2-yl-4-hydroxypyran-2-one?
The canonical SMILES for 6-hexadecan-2-yl-4-hydroxypyran-2-one is CCCCCCCCCCCCCCC(C)c1cc(O)cc(=O)o1.
What is the InChIKey of 6-hexadecan-2-yl-4-hydroxypyran-2-one?
The InChIKey is KUYGLUMCPODHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)20-16-19(22)17-21(23)24-20/h16-18,22H,3-15H2,1-2H3.
What are the key properties of 6-hexadecan-2-yl-4-hydroxypyran-2-one?
6-hexadecan-2-yl-4-hydroxypyran-2-one has a molecular weight of 336.52 g/mol, XLogP of 6.54, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexadecan-2-yl-4-hydroxypyran-2-one is sourced from PubChem (CID 91825617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).