2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate

C20H38O4S2 — CID 2762541

IUPAC2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate
SMILESCCCCC(CC)COC(=O)CSSCC(=O)OCC(CC)CCCC
InChIInChI=1S/C20H38O4S2/c1-5-9-11-17(7-3)13-23-19(21)15-25-26-16-20(22)24-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyYREDCFUZMPDCSM-UHFFFAOYSA-N
MW406.65 g/mol
LogP5.89
Rot. Bonds17

About 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate

2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate (PubChem CID 2762541) has the molecular formula C20H38O4S2 and a molecular weight of 406.65 g/mol. Its IUPAC name is 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate
PubChem CID2762541
Molecular FormulaC20H38O4S2
Molecular Weight406.65 g/mol
Exact Mass406.22
IUPAC Name2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate
SMILESCCCCC(CC)COC(=O)CSSCC(=O)OCC(CC)CCCC
InChIInChI=1S/C20H38O4S2/c1-5-9-11-17(7-3)13-23-19(21)15-25-26-16-20(22)24-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyYREDCFUZMPDCSM-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate 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)-2-oxoethyl]disulfanyl]acetate?
The IUPAC name of 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate (CID 2762541) is 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate.
What is the SMILES notation for 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate?
The canonical SMILES for 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate is CCCCC(CC)COC(=O)CSSCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate?
The InChIKey is YREDCFUZMPDCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S2/c1-5-9-11-17(7-3)13-23-19(21)15-25-26-16-20(22)24-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate?
2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate has a molecular weight of 406.65 g/mol, XLogP of 5.89, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]disulfanyl]acetate is sourced from PubChem (CID 2762541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).