3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid

C31H56O11S2 — CID 165154869

IUPAC3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid
SMILESCCC(CCC(O)CCCC(=O)OC(CCCC(=O)OCCOCCOC)CCC(CC)SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C31H56O11S2/c1-4-26(43-22-16-28(33)34)14-12-24(32)8-6-11-31(38)42-25(13-15-27(5-2)44-23-17-29(35)36)9-7-10-30(37)41-21-20-40-19-18-39-3/h24-27,32H,4-23H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyPOGZGLYDPWXYSO-UHFFFAOYSA-N
MW668.91 g/mol
LogP5.34
Rot. Bonds31

About 3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid

3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid (PubChem CID 165154869) has the molecular formula C31H56O11S2 and a molecular weight of 668.91 g/mol. Its IUPAC name is 3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid
PubChem CID165154869
Molecular FormulaC31H56O11S2
Molecular Weight668.91 g/mol
Exact Mass668.33
IUPAC Name3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid
SMILESCCC(CCC(O)CCCC(=O)OC(CCCC(=O)OCCOCCOC)CCC(CC)SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C31H56O11S2/c1-4-26(43-22-16-28(33)34)14-12-24(32)8-6-11-31(38)42-25(13-15-27(5-2)44-23-17-29(35)36)9-7-10-30(37)41-21-20-40-19-18-39-3/h24-27,32H,4-23H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyPOGZGLYDPWXYSO-UHFFFAOYSA-N
XLogP5.34
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.91
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid (CID 165154869) is 3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid is CCC(CCC(O)CCCC(=O)OC(CCCC(=O)OCCOCCOC)CCC(CC)SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid?
The InChIKey is POGZGLYDPWXYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O11S2/c1-4-26(43-22-16-28(33)34)14-12-24(32)8-6-11-31(38)42-25(13-15-27(5-2)44-23-17-29(35)36)9-7-10-30(37)41-21-20-40-19-18-39-3/h24-27,32H,4-23H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid?
3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid has a molecular weight of 668.91 g/mol, XLogP of 5.34, 31 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[8-(2-carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 165154869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).