4-hydroxy-6-(2-oxohenicosyl)pyran-2-one

C26H44O4 — CID 86020589

IUPAC4-hydroxy-6-(2-oxohenicosyl)pyran-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)20-25-21-24(28)22-26(29)30-25/h21-22,28H,2-20H2,1H3
InChIKeyRHQLSMWFRZDKAH-UHFFFAOYSA-N
MW420.63 g/mol
LogP7.50
Rot. Bonds20

About 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one

4-hydroxy-6-(2-oxohenicosyl)pyran-2-one (PubChem CID 86020589) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(2-oxohenicosyl)pyran-2-one
PubChem CID86020589
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name4-hydroxy-6-(2-oxohenicosyl)pyran-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)20-25-21-24(28)22-26(29)30-25/h21-22,28H,2-20H2,1H3
InChIKeyRHQLSMWFRZDKAH-UHFFFAOYSA-N
XLogP7.50
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.50
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-(2-oxohenicosyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one (CID 86020589) is 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one is CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one?
The InChIKey is RHQLSMWFRZDKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)20-25-21-24(28)22-26(29)30-25/h21-22,28H,2-20H2,1H3.
What are the key properties of 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one?
4-hydroxy-6-(2-oxohenicosyl)pyran-2-one has a molecular weight of 420.63 g/mol, XLogP of 7.50, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2-oxohenicosyl)pyran-2-one is sourced from PubChem (CID 86020589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).