2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione

C26H44O3 — CID 70402424

IUPAC2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCCCCCCCCCCCCCCCO)=C1
InChIInChI=1S/C26H44O3/c27-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-23-25(28)20-21-26(24)29/h20-21,23,27H,1-19,22H2
InChIKeyCLALVAAXQNOKCE-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.03
Rot. Bonds20

About 2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione

2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70402424) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID70402424
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCCCCCCCCCCCCCCCO)=C1
InChIInChI=1S/C26H44O3/c27-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-23-25(28)20-21-26(24)29/h20-21,23,27H,1-19,22H2
InChIKeyCLALVAAXQNOKCE-UHFFFAOYSA-N
XLogP7.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione (CID 70402424) is 2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(CCCCCCCCCCCCCCCCCCCCO)=C1.
What is the InChIKey of 2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is CLALVAAXQNOKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c27-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24-23-25(28)20-21-26(24)29/h20-21,23,27H,1-19,22H2.
What are the key properties of 2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione?
2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 404.64 g/mol, XLogP of 7.03, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(20-hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70402424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).