ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate

C43H88N2O10S4 — CID 163547204

About ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate

ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate (PubChem CID 163547204) has the molecular formula C43H88N2O10S4 and a molecular weight of 921.45 g/mol. Its IUPAC name is ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate.

Molecular Properties

• Compound Name: ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate
• PubChem CID: 163547204
• Molecular Formula: C43H88N2O10S4
• Molecular Weight: 921.45 g/mol
• Exact Mass: 920.53
• IUPAC Name: ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C=C.CC(=O)CCCOC(=O)C(COCCOCCSSc1ccccn1)(COCCOCCSSc1ccccn1)COOCC(C)=O
• InChI: InChI=1S/C31H44N2O10S4.C2H4.10CH4/c1-26(34)8-7-13-41-30(36)31(25-43-42-22-27(2)35,23-39-16-14-37-18-20-44-46-28-9-3-5-11-32-28)24-40-17-15-38-19-21-45-47-29-10-4-6-12-33-29;1-2;;;;;;;;;;/h3-6,9-12H,7-8,13-25H2,1-2H3;1-2H2;10*1H4
• InChIKey: FGAVRISDYAJFBL-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 141.60 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.45
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate?

The IUPAC name of ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate (CID 163547204) is ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate.

What is the SMILES notation for ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate?

The canonical SMILES for ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate is C.C.C.C.C.C.C.C.C.C.C=C.CC(=O)CCCOC(=O)C(COCCOCCSSc1ccccn1)(COCCOCCSSc1ccccn1)COOCC(C)=O.

What is the InChIKey of ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate?

The InChIKey is FGAVRISDYAJFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O10S4.C2H4.10CH4/c1-26(34)8-7-13-41-30(36)31(25-43-42-22-27(2)35,23-39-16-14-37-18-20-44-46-28-9-3-5-11-32-28)24-40-17-15-38-19-21-45-47-29-10-4-6-12-33-29;1-2;;;;;;;;;;/h3-6,9-12H,7-8,13-25H2,1-2H3;1-2H2;10*1H4.

What are the key properties of ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate?

ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate has a molecular weight of 921.45 g/mol, XLogP of 12.32, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;methane;4-oxopentyl 2-(2-oxopropylperoxymethyl)-3-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]-2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxymethyl]propanoate is sourced from PubChem (CID 163547204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).