2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate

C48H94O4S — CID 3046169

IUPAC2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCCSCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H94O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(49)51-43-45-53-46-44-52-48(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKeyGEJMEOXXJMTKCM-UHFFFAOYSA-N
MW767.34 g/mol
LogP16.45
Rot. Bonds46

About 2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate

2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate (PubChem CID 3046169) has the molecular formula C48H94O4S and a molecular weight of 767.34 g/mol. Its IUPAC name is 2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate.

Molecular Properties

Compound Name2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate
PubChem CID3046169
Molecular FormulaC48H94O4S
Molecular Weight767.34 g/mol
Exact Mass766.69
IUPAC Name2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCCSCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H94O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(49)51-43-45-53-46-44-52-48(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKeyGEJMEOXXJMTKCM-UHFFFAOYSA-N
XLogP16.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.34
LogP ≤ 516.45
H-Bond Donors ≤ 50
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 2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate?
The IUPAC name of 2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate (CID 3046169) is 2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate.
What is the SMILES notation for 2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate?
The canonical SMILES for 2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCCSCCOC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate?
The InChIKey is GEJMEOXXJMTKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(49)51-43-45-53-46-44-52-48(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3.
What are the key properties of 2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate?
2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate has a molecular weight of 767.34 g/mol, XLogP of 16.45, 46 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-docosanoyloxyethylsulfanyl)ethyl docosanoate is sourced from PubChem (CID 3046169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).