ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate

C25H48O8S — CID 11477707

IUPACethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOCCOCCOCCOCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C25H48O8S/c1-3-33-25(27)23-32-21-20-31-19-18-30-17-16-29-15-14-28-13-11-9-7-5-4-6-8-10-12-22-34-24(2)26/h3-23H2,1-2H3
InChIKeyOQNNAKJIAJAKBS-UHFFFAOYSA-N
MW508.72 g/mol
LogP4.42
Rot. Bonds27

About ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate

ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 11477707) has the molecular formula C25H48O8S and a molecular weight of 508.72 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID11477707
Molecular FormulaC25H48O8S
Molecular Weight508.72 g/mol
Exact Mass508.31
IUPAC Nameethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCCOC(=O)COCCOCCOCCOCCOCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C25H48O8S/c1-3-33-25(27)23-32-21-20-31-19-18-30-17-16-29-15-14-28-13-11-9-7-5-4-6-8-10-12-22-34-24(2)26/h3-23H2,1-2H3
InChIKeyOQNNAKJIAJAKBS-UHFFFAOYSA-N
XLogP4.42
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.72
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 11477707) is ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate is CCOC(=O)COCCOCCOCCOCCOCCCCCCCCCCCSC(C)=O.
What is the InChIKey of ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is OQNNAKJIAJAKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O8S/c1-3-33-25(27)23-32-21-20-31-19-18-30-17-16-29-15-14-28-13-11-9-7-5-4-6-8-10-12-22-34-24(2)26/h3-23H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate?
ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 508.72 g/mol, XLogP of 4.42, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[2-[2-(11-acetylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 11477707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).