3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C35H68O17S2 — CID 159964910

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCS(=O)(=O)SCCCCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C35H68O17S2/c1-54(39,40)53-33-4-2-3-6-34(36)7-5-9-41-11-13-43-15-17-45-19-21-47-23-25-49-27-29-51-31-32-52-30-28-50-26-24-48-22-20-46-18-16-44-14-12-42-10-8-35(37)38/h2-33H2,1H3,(H,37,38)
InChIKeyBYRFYWVBCZSACC-UHFFFAOYSA-N
MW825.05 g/mol
LogP2.26
Rot. Bonds47

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 159964910) has the molecular formula C35H68O17S2 and a molecular weight of 825.05 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID159964910
Molecular FormulaC35H68O17S2
Molecular Weight825.05 g/mol
Exact Mass824.39
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCS(=O)(=O)SCCCCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C35H68O17S2/c1-54(39,40)53-33-4-2-3-6-34(36)7-5-9-41-11-13-43-15-17-45-19-21-47-23-25-49-27-29-51-31-32-52-30-28-50-26-24-48-22-20-46-18-16-44-14-12-42-10-8-35(37)38/h2-33H2,1H3,(H,37,38)
InChIKeyBYRFYWVBCZSACC-UHFFFAOYSA-N
XLogP2.26
TPSA199.27 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds47
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.05
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538
21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
CID 58249220
24-(4-methoxybutoxy)-20-oxotetracosanoic acid
CID 58527676
8-(3-carboxypropoxy)octanoic acid
CID 154155651
3-[2-[2-[2-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162034103
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 162034105
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
1-propoxyhenicosan-4-one
CID 157232243
7-[2-(2-ethoxyethoxy)ethoxy]heptanoic acid
CID 23631652
8-ethoxy-6-oxooctanoic acid
CID 154310113
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 159964910) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CS(=O)(=O)SCCCCCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is BYRFYWVBCZSACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O17S2/c1-54(39,40)53-33-4-2-3-6-34(36)7-5-9-41-11-13-43-15-17-45-19-21-47-23-25-49-27-29-51-31-32-52-30-28-50-26-24-48-22-20-46-18-16-44-14-12-42-10-8-35(37)38/h2-33H2,1H3,(H,37,38).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 825.05 g/mol, XLogP of 2.26, 47 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9-methylsulfonylsulfanyl-4-oxononoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 159964910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).