2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate

C20H38O6S — CID 18359432

IUPAC2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate
SMILESCCCCC(CC)COC(=O)C(O)SC(O)C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H38O6S/c1-5-9-11-15(7-3)13-25-17(21)19(23)27-20(24)18(22)26-14-16(8-4)12-10-6-2/h15-16,19-20,23-24H,5-14H2,1-4H3
InChIKeyBSPOKWCVIIXOIA-UHFFFAOYSA-N
MW406.59 g/mol
LogP3.88
Rot. Bonds16

About 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate

2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate (PubChem CID 18359432) has the molecular formula C20H38O6S and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate.

Molecular Properties

Compound Name2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate
PubChem CID18359432
Molecular FormulaC20H38O6S
Molecular Weight406.59 g/mol
Exact Mass406.24
IUPAC Name2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate
SMILESCCCCC(CC)COC(=O)C(O)SC(O)C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H38O6S/c1-5-9-11-15(7-3)13-25-17(21)19(23)27-20(24)18(22)26-14-16(8-4)12-10-6-2/h15-16,19-20,23-24H,5-14H2,1-4H3
InChIKeyBSPOKWCVIIXOIA-UHFFFAOYSA-N
XLogP3.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate?
The IUPAC name of 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate (CID 18359432) is 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate.
What is the SMILES notation for 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate?
The canonical SMILES for 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate is CCCCC(CC)COC(=O)C(O)SC(O)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate?
The InChIKey is BSPOKWCVIIXOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6S/c1-5-9-11-15(7-3)13-25-17(21)19(23)27-20(24)18(22)26-14-16(8-4)12-10-6-2/h15-16,19-20,23-24H,5-14H2,1-4H3.
What are the key properties of 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate?
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate has a molecular weight of 406.59 g/mol, XLogP of 3.88, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethyl]sulfanyl-2-hydroxyacetate is sourced from PubChem (CID 18359432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).