ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate

C26H50O4S — CID 608143

IUPACethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate
SMILESCCOC(=O)CCCCCCCCCCSCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C26H50O4S/c1-3-29-25(27)21-17-13-9-5-7-11-15-19-23-31-24-20-16-12-8-6-10-14-18-22-26(28)30-4-2/h3-24H2,1-2H3
InChIKeyUHUPLNFKCXGBAC-UHFFFAOYSA-N
MW458.75 g/mol
LogP7.87
Rot. Bonds24

About ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate

ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate (PubChem CID 608143) has the molecular formula C26H50O4S and a molecular weight of 458.75 g/mol. Its IUPAC name is ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate.

Molecular Properties

Compound Nameethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate
PubChem CID608143
Molecular FormulaC26H50O4S
Molecular Weight458.75 g/mol
Exact Mass458.34
IUPAC Nameethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate
SMILESCCOC(=O)CCCCCCCCCCSCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C26H50O4S/c1-3-29-25(27)21-17-13-9-5-7-11-15-19-23-31-24-20-16-12-8-6-10-14-18-22-26(28)30-4-2/h3-24H2,1-2H3
InChIKeyUHUPLNFKCXGBAC-UHFFFAOYSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 57.87
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 ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate?
The IUPAC name of ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate (CID 608143) is ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate.
What is the SMILES notation for ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate?
The canonical SMILES for ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate is CCOC(=O)CCCCCCCCCCSCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate?
The InChIKey is UHUPLNFKCXGBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4S/c1-3-29-25(27)21-17-13-9-5-7-11-15-19-23-31-24-20-16-12-8-6-10-14-18-22-26(28)30-4-2/h3-24H2,1-2H3.
What are the key properties of ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate?
ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate has a molecular weight of 458.75 g/mol, XLogP of 7.87, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(11-ethoxy-11-oxoundecyl)sulfanylundecanoate is sourced from PubChem (CID 608143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).