2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate

C22H42O3S — CID 6450424

IUPAC2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCSCCO
InChIInChI=1S/C22H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)25-19-21-26-20-18-23/h9-10,23H,2-8,11-21H2,1H3/b10-9+
InChIKeyZPPAZDWGCQOHEM-MDZDMXLPSA-N
MW386.64 g/mol
LogP6.29
Rot. Bonds20

About 2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate

2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate (PubChem CID 6450424) has the molecular formula C22H42O3S and a molecular weight of 386.64 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate
PubChem CID6450424
Molecular FormulaC22H42O3S
Molecular Weight386.64 g/mol
Exact Mass386.29
IUPAC Name2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCSCCO
InChIInChI=1S/C22H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)25-19-21-26-20-18-23/h9-10,23H,2-8,11-21H2,1H3/b10-9+
InChIKeyZPPAZDWGCQOHEM-MDZDMXLPSA-N
XLogP6.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.64
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate (CID 6450424) is 2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCCSCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate?
The InChIKey is ZPPAZDWGCQOHEM-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)25-19-21-26-20-18-23/h9-10,23H,2-8,11-21H2,1H3/b10-9+.
What are the key properties of 2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate?
2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate has a molecular weight of 386.64 g/mol, XLogP of 6.29, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)ethyl (E)-octadec-9-enoate is sourced from PubChem (CID 6450424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).