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

C24H40O5 — CID 91825622

IUPAC4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C24H40O5/c1-2-3-4-11-14-20(25)15-12-9-7-5-6-8-10-13-16-21(26)17-23-18-22(27)19-24(28)29-23/h18-20,25,27H,2-17H2,1H3
InChIKeyGSIGBTWKKXKRKO-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.69
Rot. Bonds18

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

4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one (PubChem CID 91825622) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one
PubChem CID91825622
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C24H40O5/c1-2-3-4-11-14-20(25)15-12-9-7-5-6-8-10-13-16-21(26)17-23-18-22(27)19-24(28)29-23/h18-20,25,27H,2-17H2,1H3
InChIKeyGSIGBTWKKXKRKO-UHFFFAOYSA-N
XLogP5.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-2-oxononadecyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one (CID 91825622) is 4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one is CCCCCCC(O)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one?
The InChIKey is GSIGBTWKKXKRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-2-3-4-11-14-20(25)15-12-9-7-5-6-8-10-13-16-21(26)17-23-18-22(27)19-24(28)29-23/h18-20,25,27H,2-17H2,1H3.
What are the key properties of 4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one?
4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one has a molecular weight of 408.58 g/mol, XLogP of 5.69, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(13-hydroxy-2-oxononadecyl)pyran-2-one is sourced from PubChem (CID 91825622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).