2-hexadecyl-5-hydroxypyran-4-one

C21H36O3 — CID 24744929

IUPAC2-hexadecyl-5-hydroxypyran-4-one
SMILESCCCCCCCCCCCCCCCCc1cc(=O)c(O)co1
InChIInChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(22)21(23)18-24-19/h17-18,23H,2-16H2,1H3
InChIKeyDGTKVPRDRMUHSM-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.37
Rot. Bonds15

About 2-hexadecyl-5-hydroxypyran-4-one

2-hexadecyl-5-hydroxypyran-4-one (PubChem CID 24744929) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-hexadecyl-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-hexadecyl-5-hydroxypyran-4-one
PubChem CID24744929
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name2-hexadecyl-5-hydroxypyran-4-one
SMILESCCCCCCCCCCCCCCCCc1cc(=O)c(O)co1
InChIInChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(22)21(23)18-24-19/h17-18,23H,2-16H2,1H3
InChIKeyDGTKVPRDRMUHSM-UHFFFAOYSA-N
XLogP6.37
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.37
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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Related Compounds

3-Hydroxy-2-pentylpyran-4-one
CID 14753417
2-Butyl-5-hydroxypyran-4-one
CID 130030268
5-Hydroxy-2-(tetradecoxymethyl)pyran-4-one
CID 13711787
2-(Hexadecoxymethyl)-5-hydroxypyran-4-one
CID 13711794
5-Hydroxy-2-(octadecoxymethyl)pyran-4-one
CID 13711795
2-Hexyl-3-hydroxypyran-4-one
CID 20237623
2,5-Didecoxycyclohexa-2,5-diene-1,4-dione
CID 21450643
2-Decyl-3-hydroxypyran-4-one
CID 53829125
2-Heptyl-3-hydroxypyran-4-one
CID 53843905
3-Hydroxy-2-nonylpyran-4-one
CID 54459719
(2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal
CID 88551523
2-Hexadecyl-5-hydroxy-3-methylpyran-4-one
CID 88619878

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-5-hydroxypyran-4-one?
The IUPAC name of 2-hexadecyl-5-hydroxypyran-4-one (CID 24744929) is 2-hexadecyl-5-hydroxypyran-4-one.
What is the SMILES notation for 2-hexadecyl-5-hydroxypyran-4-one?
The canonical SMILES for 2-hexadecyl-5-hydroxypyran-4-one is CCCCCCCCCCCCCCCCc1cc(=O)c(O)co1.
What is the InChIKey of 2-hexadecyl-5-hydroxypyran-4-one?
The InChIKey is DGTKVPRDRMUHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(22)21(23)18-24-19/h17-18,23H,2-16H2,1H3.
What are the key properties of 2-hexadecyl-5-hydroxypyran-4-one?
2-hexadecyl-5-hydroxypyran-4-one has a molecular weight of 336.52 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-5-hydroxypyran-4-one is sourced from PubChem (CID 24744929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).