2-oxodocosyl docosanoate

C44H86O3 — CID 57159757

IUPAC2-oxodocosyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44(46)47-42-43(45)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyDRSSABDLGAYMDE-UHFFFAOYSA-N
MW663.17 g/mol
LogP15.35
Rot. Bonds41

About 2-oxodocosyl docosanoate

2-oxodocosyl docosanoate (PubChem CID 57159757) has the molecular formula C44H86O3 and a molecular weight of 663.17 g/mol. Its IUPAC name is 2-oxodocosyl docosanoate.

Molecular Properties

Compound Name2-oxodocosyl docosanoate
PubChem CID57159757
Molecular FormulaC44H86O3
Molecular Weight663.17 g/mol
Exact Mass662.66
IUPAC Name2-oxodocosyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44(46)47-42-43(45)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyDRSSABDLGAYMDE-UHFFFAOYSA-N
XLogP15.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.17
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-oxodocosyl docosanoate?
The IUPAC name of 2-oxodocosyl docosanoate (CID 57159757) is 2-oxodocosyl docosanoate.
What is the SMILES notation for 2-oxodocosyl docosanoate?
The canonical SMILES for 2-oxodocosyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-oxodocosyl docosanoate?
The InChIKey is DRSSABDLGAYMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44(46)47-42-43(45)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3.
What are the key properties of 2-oxodocosyl docosanoate?
2-oxodocosyl docosanoate has a molecular weight of 663.17 g/mol, XLogP of 15.35, 41 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxodocosyl docosanoate is sourced from PubChem (CID 57159757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).