2-hexadecyl-5-hydroxy-3-methylpyran-4-one

C22H38O3 — CID 88619878

IUPAC2-hexadecyl-5-hydroxy-3-methylpyran-4-one
SMILESCCCCCCCCCCCCCCCCc1occ(O)c(=O)c1C
InChIInChI=1S/C22H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(2)22(24)20(23)18-25-21/h18,23H,3-17H2,1-2H3
InChIKeyRFRLJTBIXPOJRJ-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.68
Rot. Bonds15

About 2-hexadecyl-5-hydroxy-3-methylpyran-4-one

2-hexadecyl-5-hydroxy-3-methylpyran-4-one (PubChem CID 88619878) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 2-hexadecyl-5-hydroxy-3-methylpyran-4-one.

Molecular Properties

Compound Name2-hexadecyl-5-hydroxy-3-methylpyran-4-one
PubChem CID88619878
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name2-hexadecyl-5-hydroxy-3-methylpyran-4-one
SMILESCCCCCCCCCCCCCCCCc1occ(O)c(=O)c1C
InChIInChI=1S/C22H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(2)22(24)20(23)18-25-21/h18,23H,3-17H2,1-2H3
InChIKeyRFRLJTBIXPOJRJ-UHFFFAOYSA-N
XLogP6.68
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.68
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 2-hexadecyl-5-hydroxy-3-methylpyran-4-one?
The IUPAC name of 2-hexadecyl-5-hydroxy-3-methylpyran-4-one (CID 88619878) is 2-hexadecyl-5-hydroxy-3-methylpyran-4-one.
What is the SMILES notation for 2-hexadecyl-5-hydroxy-3-methylpyran-4-one?
The canonical SMILES for 2-hexadecyl-5-hydroxy-3-methylpyran-4-one is CCCCCCCCCCCCCCCCc1occ(O)c(=O)c1C.
What is the InChIKey of 2-hexadecyl-5-hydroxy-3-methylpyran-4-one?
The InChIKey is RFRLJTBIXPOJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(2)22(24)20(23)18-25-21/h18,23H,3-17H2,1-2H3.
What are the key properties of 2-hexadecyl-5-hydroxy-3-methylpyran-4-one?
2-hexadecyl-5-hydroxy-3-methylpyran-4-one has a molecular weight of 350.54 g/mol, XLogP of 6.68, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-5-hydroxy-3-methylpyran-4-one is sourced from PubChem (CID 88619878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).