2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate

C28H54O6S2 — CID 163360414

IUPAC2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate
SMILESCCCCC(CC)COC(=O)CSC(C)OCCCCOC(C)SCC(=O)OCC(CC)CCCC
InChIInChI=1S/C28H54O6S2/c1-7-11-15-25(9-3)19-33-27(29)21-35-23(5)31-17-13-14-18-32-24(6)36-22-28(30)34-20-26(10-4)16-12-8-2/h23-26H,7-22H2,1-6H3
InChIKeyKDXOYRRIHZWIRF-UHFFFAOYSA-N
MW550.87 g/mol
LogP7.48
Rot. Bonds25

About 2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate

2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate (PubChem CID 163360414) has the molecular formula C28H54O6S2 and a molecular weight of 550.87 g/mol. Its IUPAC name is 2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate
PubChem CID163360414
Molecular FormulaC28H54O6S2
Molecular Weight550.87 g/mol
Exact Mass550.34
IUPAC Name2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate
SMILESCCCCC(CC)COC(=O)CSC(C)OCCCCOC(C)SCC(=O)OCC(CC)CCCC
InChIInChI=1S/C28H54O6S2/c1-7-11-15-25(9-3)19-33-27(29)21-35-23(5)31-17-13-14-18-32-24(6)36-22-28(30)34-20-26(10-4)16-12-8-2/h23-26H,7-22H2,1-6H3
InChIKeyKDXOYRRIHZWIRF-UHFFFAOYSA-N
XLogP7.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate?
The IUPAC name of 2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate (CID 163360414) is 2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate.
What is the SMILES notation for 2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate?
The canonical SMILES for 2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate is CCCCC(CC)COC(=O)CSC(C)OCCCCOC(C)SCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate?
The InChIKey is KDXOYRRIHZWIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O6S2/c1-7-11-15-25(9-3)19-33-27(29)21-35-23(5)31-17-13-14-18-32-24(6)36-22-28(30)34-20-26(10-4)16-12-8-2/h23-26H,7-22H2,1-6H3.
What are the key properties of 2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate?
2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate has a molecular weight of 550.87 g/mol, XLogP of 7.48, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate is sourced from PubChem (CID 163360414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).