6-heptadecyl-4-hydroxy-5-methylpyran-2-one

C23H40O3 — CID 86583446

IUPAC6-heptadecyl-4-hydroxy-5-methylpyran-2-one
SMILESCCCCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C
InChIInChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(2)21(24)19-23(25)26-22/h19,24H,3-18H2,1-2H3
InChIKeyOQUNSAJGPYUYHA-UHFFFAOYSA-N
MW364.57 g/mol
LogP7.07
Rot. Bonds16

About 6-heptadecyl-4-hydroxy-5-methylpyran-2-one

6-heptadecyl-4-hydroxy-5-methylpyran-2-one (PubChem CID 86583446) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 6-heptadecyl-4-hydroxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-heptadecyl-4-hydroxy-5-methylpyran-2-one
PubChem CID86583446
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name6-heptadecyl-4-hydroxy-5-methylpyran-2-one
SMILESCCCCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C
InChIInChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(2)21(24)19-23(25)26-22/h19,24H,3-18H2,1-2H3
InChIKeyOQUNSAJGPYUYHA-UHFFFAOYSA-N
XLogP7.07
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 57.07
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-heptadecyl-4-hydroxy-5-methylpyran-2-one?
The IUPAC name of 6-heptadecyl-4-hydroxy-5-methylpyran-2-one (CID 86583446) is 6-heptadecyl-4-hydroxy-5-methylpyran-2-one.
What is the SMILES notation for 6-heptadecyl-4-hydroxy-5-methylpyran-2-one?
The canonical SMILES for 6-heptadecyl-4-hydroxy-5-methylpyran-2-one is CCCCCCCCCCCCCCCCCc1oc(=O)cc(O)c1C.
What is the InChIKey of 6-heptadecyl-4-hydroxy-5-methylpyran-2-one?
The InChIKey is OQUNSAJGPYUYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(2)21(24)19-23(25)26-22/h19,24H,3-18H2,1-2H3.
What are the key properties of 6-heptadecyl-4-hydroxy-5-methylpyran-2-one?
6-heptadecyl-4-hydroxy-5-methylpyran-2-one has a molecular weight of 364.57 g/mol, XLogP of 7.07, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptadecyl-4-hydroxy-5-methylpyran-2-one is sourced from PubChem (CID 86583446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).