4-hydroxy-5-methyl-6-pentadecylpyran-2-one

C21H36O3 — CID 86583445

IUPAC4-hydroxy-5-methyl-6-pentadecylpyran-2-one
SMILESCCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C
InChIInChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(2)19(22)17-21(23)24-20/h17,22H,3-16H2,1-2H3
InChIKeyKDKNUCFOXSPDEG-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.29
Rot. Bonds14

About 4-hydroxy-5-methyl-6-pentadecylpyran-2-one

4-hydroxy-5-methyl-6-pentadecylpyran-2-one (PubChem CID 86583445) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-6-pentadecylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-6-pentadecylpyran-2-one
PubChem CID86583445
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name4-hydroxy-5-methyl-6-pentadecylpyran-2-one
SMILESCCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C
InChIInChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(2)19(22)17-21(23)24-20/h17,22H,3-16H2,1-2H3
InChIKeyKDKNUCFOXSPDEG-UHFFFAOYSA-N
XLogP6.29
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 ≤ 56.29
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 4-hydroxy-5-methyl-6-pentadecylpyran-2-one?
The IUPAC name of 4-hydroxy-5-methyl-6-pentadecylpyran-2-one (CID 86583445) is 4-hydroxy-5-methyl-6-pentadecylpyran-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-6-pentadecylpyran-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-6-pentadecylpyran-2-one is CCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C.
What is the InChIKey of 4-hydroxy-5-methyl-6-pentadecylpyran-2-one?
The InChIKey is KDKNUCFOXSPDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(2)19(22)17-21(23)24-20/h17,22H,3-16H2,1-2H3.
What are the key properties of 4-hydroxy-5-methyl-6-pentadecylpyran-2-one?
4-hydroxy-5-methyl-6-pentadecylpyran-2-one has a molecular weight of 336.52 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-6-pentadecylpyran-2-one is sourced from PubChem (CID 86583445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).