(5-hydroxy-4-oxopyran-2-yl)methyl icosanoate

C26H44O5 — CID 14089186

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(O)co1
InChIInChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)31-21-23-20-24(27)25(28)22-30-23/h20,22,28H,2-19,21H2,1H3
InChIKeyPTJYHICKLHSYJZ-UHFFFAOYSA-N
MW436.63 g/mol
LogP7.43
Rot. Bonds20

About (5-hydroxy-4-oxopyran-2-yl)methyl icosanoate

(5-hydroxy-4-oxopyran-2-yl)methyl icosanoate (PubChem CID 14089186) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl icosanoate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl icosanoate
PubChem CID14089186
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(O)co1
InChIInChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)31-21-23-20-24(27)25(28)22-30-23/h20,22,28H,2-19,21H2,1H3
InChIKeyPTJYHICKLHSYJZ-UHFFFAOYSA-N
XLogP7.43
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 57.43
H-Bond Donors ≤ 51
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 (5-hydroxy-4-oxopyran-2-yl)methyl icosanoate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl icosanoate (CID 14089186) is (5-hydroxy-4-oxopyran-2-yl)methyl icosanoate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl icosanoate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(O)co1.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl icosanoate?
The InChIKey is PTJYHICKLHSYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)31-21-23-20-24(27)25(28)22-30-23/h20,22,28H,2-19,21H2,1H3.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl icosanoate?
(5-hydroxy-4-oxopyran-2-yl)methyl icosanoate has a molecular weight of 436.63 g/mol, XLogP of 7.43, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methyl icosanoate is sourced from PubChem (CID 14089186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).