ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate

C26H46O9S — CID 58543513

IUPACethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate
SMILESCCOC(=O)CCCCCOC(=O)CCCCSC(=O)CCCC(=O)CCCOCCOCCOC
InChIInChI=1S/C26H46O9S/c1-3-34-24(28)13-5-4-7-17-35-25(29)14-6-8-22-36-26(30)15-9-11-23(27)12-10-16-32-20-21-33-19-18-31-2/h3-22H2,1-2H3
InChIKeyWFUKOJYAAFQCRB-UHFFFAOYSA-N
MW534.71 g/mol
LogP4.28
Rot. Bonds26

About ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate

ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate (PubChem CID 58543513) has the molecular formula C26H46O9S and a molecular weight of 534.71 g/mol. Its IUPAC name is ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate
PubChem CID58543513
Molecular FormulaC26H46O9S
Molecular Weight534.71 g/mol
Exact Mass534.29
IUPAC Nameethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate
SMILESCCOC(=O)CCCCCOC(=O)CCCCSC(=O)CCCC(=O)CCCOCCOCCOC
InChIInChI=1S/C26H46O9S/c1-3-34-24(28)13-5-4-7-17-35-25(29)14-6-8-22-36-26(30)15-9-11-23(27)12-10-16-32-20-21-33-19-18-31-2/h3-22H2,1-2H3
InChIKeyWFUKOJYAAFQCRB-UHFFFAOYSA-N
XLogP4.28
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate with MolForge

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Related Compounds

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[3-Hexadecanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] hexadecanoate
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[2-(2-Docosylsulfanylacetyl)oxy-3-hexadecanoyloxypropyl] hexadecanoate
CID 9988463
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CID 10056550

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate?
The IUPAC name of ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate (CID 58543513) is ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate.
What is the SMILES notation for ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate?
The canonical SMILES for ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate is CCOC(=O)CCCCCOC(=O)CCCCSC(=O)CCCC(=O)CCCOCCOCCOC.
What is the InChIKey of ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate?
The InChIKey is WFUKOJYAAFQCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O9S/c1-3-34-24(28)13-5-4-7-17-35-25(29)14-6-8-22-36-26(30)15-9-11-23(27)12-10-16-32-20-21-33-19-18-31-2/h3-22H2,1-2H3.
What are the key properties of ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate?
ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate has a molecular weight of 534.71 g/mol, XLogP of 4.28, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate is sourced from PubChem (CID 58543513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).