2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate

C26H50O4S — CID 14885133

IUPAC2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate
SMILESCCCCC(CC)COC(=O)CCCCSCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H50O4S/c1-5-9-15-23(7-3)21-29-25(27)17-11-13-19-31-20-14-12-18-26(28)30-22-24(8-4)16-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyLVTRENFIHLPGFY-UHFFFAOYSA-N
MW458.75 g/mol
LogP7.58
Rot. Bonds22

About 2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate

2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate (PubChem CID 14885133) has the molecular formula C26H50O4S and a molecular weight of 458.75 g/mol. Its IUPAC name is 2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate.

Molecular Properties

Compound Name2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate
PubChem CID14885133
Molecular FormulaC26H50O4S
Molecular Weight458.75 g/mol
Exact Mass458.34
IUPAC Name2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate
SMILESCCCCC(CC)COC(=O)CCCCSCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H50O4S/c1-5-9-15-23(7-3)21-29-25(27)17-11-13-19-31-20-14-12-18-26(28)30-22-24(8-4)16-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyLVTRENFIHLPGFY-UHFFFAOYSA-N
XLogP7.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.75
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate?
The IUPAC name of 2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate (CID 14885133) is 2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate.
What is the SMILES notation for 2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate?
The canonical SMILES for 2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate is CCCCC(CC)COC(=O)CCCCSCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate?
The InChIKey is LVTRENFIHLPGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4S/c1-5-9-15-23(7-3)21-29-25(27)17-11-13-19-31-20-14-12-18-26(28)30-22-24(8-4)16-10-6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of 2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate?
2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate has a molecular weight of 458.75 g/mol, XLogP of 7.58, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-[5-(2-ethylhexoxy)-5-oxopentyl]sulfanylpentanoate is sourced from PubChem (CID 14885133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).