[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate

C24H42O10S3 — CID 58426016

About [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate

[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate (PubChem CID 58426016) has the molecular formula C24H42O10S3 and a molecular weight of 586.79 g/mol. Its IUPAC name is [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate.

Molecular Properties

• Compound Name: [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
• PubChem CID: 58426016
• Molecular Formula: C24H42O10S3
• Molecular Weight: 586.79 g/mol
• Exact Mass: 586.19
• IUPAC Name: [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
• SMILES: CCOCCOCCOC(=O)CCSCCC(=O)OCC(CC)(COC(=O)CCS)COC(=O)CCS
• InChI: InChI=1S/C24H42O10S3/c1-3-24(17-32-20(25)5-13-35,18-33-21(26)6-14-36)19-34-23(28)8-16-37-15-7-22(27)31-12-11-30-10-9-29-4-2/h35-36H,3-19H2,1-2H3
• InChIKey: YLDVAWWTKZUKOK-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.79
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?

The IUPAC name of [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate (CID 58426016) is [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate.

What is the SMILES notation for [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?

The canonical SMILES for [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate is CCOCCOCCOC(=O)CCSCCC(=O)OCC(CC)(COC(=O)CCS)COC(=O)CCS.

What is the InChIKey of [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?

The InChIKey is YLDVAWWTKZUKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O10S3/c1-3-24(17-32-20(25)5-13-35,18-33-21(26)6-14-36)19-34-23(28)8-16-37-15-7-22(27)31-12-11-30-10-9-29-4-2/h35-36H,3-19H2,1-2H3.

What are the key properties of [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate?

[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate has a molecular weight of 586.79 g/mol, XLogP of 2.76, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate is sourced from PubChem (CID 58426016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).