[8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate

C29H56O9S2 — CID 165154858

IUPAC[8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate
SMILESCCC(CCC(O)CCCC(=O)OC(CCCC(=O)OCCOCCOC)CCC(CC)SCCO)SCCO
InChIInChI=1S/C29H56O9S2/c1-4-26(39-22-16-30)14-12-24(32)8-6-11-29(34)38-25(13-15-27(5-2)40-23-17-31)9-7-10-28(33)37-21-20-36-19-18-35-3/h24-27,30-32H,4-23H2,1-3H3
InChIKeyWXNMJTSEQNSZER-UHFFFAOYSA-N
MW612.89 g/mol
LogP4.37
Rot. Bonds29

About [8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate

[8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate (PubChem CID 165154858) has the molecular formula C29H56O9S2 and a molecular weight of 612.89 g/mol. Its IUPAC name is [8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate.

Molecular Properties

Compound Name[8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate
PubChem CID165154858
Molecular FormulaC29H56O9S2
Molecular Weight612.89 g/mol
Exact Mass612.34
IUPAC Name[8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate
SMILESCCC(CCC(O)CCCC(=O)OC(CCCC(=O)OCCOCCOC)CCC(CC)SCCO)SCCO
InChIInChI=1S/C29H56O9S2/c1-4-26(39-22-16-30)14-12-24(32)8-6-11-29(34)38-25(13-15-27(5-2)40-23-17-31)9-7-10-28(33)37-21-20-36-19-18-35-3/h24-27,30-32H,4-23H2,1-3H3
InChIKeyWXNMJTSEQNSZER-UHFFFAOYSA-N
XLogP4.37
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 54.37
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 [8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate?
The IUPAC name of [8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate (CID 165154858) is [8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate.
What is the SMILES notation for [8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate?
The canonical SMILES for [8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate is CCC(CCC(O)CCCC(=O)OC(CCCC(=O)OCCOCCOC)CCC(CC)SCCO)SCCO.
What is the InChIKey of [8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate?
The InChIKey is WXNMJTSEQNSZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O9S2/c1-4-26(39-22-16-30)14-12-24(32)8-6-11-29(34)38-25(13-15-27(5-2)40-23-17-31)9-7-10-28(33)37-21-20-36-19-18-35-3/h24-27,30-32H,4-23H2,1-3H3.
What are the key properties of [8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate?
[8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate has a molecular weight of 612.89 g/mol, XLogP of 4.37, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate is sourced from PubChem (CID 165154858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).