4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one

C25H42O4 — CID 91825629

IUPAC4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one
SMILESCCCCCCC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C25H42O4/c1-3-4-5-12-15-21(2)16-13-10-8-6-7-9-11-14-17-22(26)18-24-19-23(27)20-25(28)29-24/h19-21,27H,3-18H2,1-2H3
InChIKeyGYNSQXCBPSRCAW-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.96
Rot. Bonds18

About 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one

4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one (PubChem CID 91825629) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one
PubChem CID91825629
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one
SMILESCCCCCCC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C25H42O4/c1-3-4-5-12-15-21(2)16-13-10-8-6-7-9-11-14-17-22(26)18-24-19-23(27)20-25(28)29-24/h19-21,27H,3-18H2,1-2H3
InChIKeyGYNSQXCBPSRCAW-UHFFFAOYSA-N
XLogP6.96
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-6-(13-methyl-2-oxononadecyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one (CID 91825629) is 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one is CCCCCCC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one?
The InChIKey is GYNSQXCBPSRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-3-4-5-12-15-21(2)16-13-10-8-6-7-9-11-14-17-22(26)18-24-19-23(27)20-25(28)29-24/h19-21,27H,3-18H2,1-2H3.
What are the key properties of 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one?
4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one has a molecular weight of 406.61 g/mol, XLogP of 6.96, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one is sourced from PubChem (CID 91825629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).