2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate

C53H105NO4 — CID 163665322

IUPAC2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCC)CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C53H105NO4/c1-6-11-16-20-24-32-41-50(39-30-18-13-8-3)48-57-52(55)43-34-26-22-28-37-46-54(45-36-15-10-5)47-38-29-23-27-35-44-53(56)58-49-51(40-31-19-14-9-4)42-33-25-21-17-12-7-2/h50-51H,6-49H2,1-5H3
InChIKeyOGCWXGBFQMOJGF-UHFFFAOYSA-N
MW820.43 g/mol
LogP16.92
Rot. Bonds48

About 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate

2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate (PubChem CID 163665322) has the molecular formula C53H105NO4 and a molecular weight of 820.43 g/mol. Its IUPAC name is 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
PubChem CID163665322
Molecular FormulaC53H105NO4
Molecular Weight820.43 g/mol
Exact Mass819.80
IUPAC Name2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCC)CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C53H105NO4/c1-6-11-16-20-24-32-41-50(39-30-18-13-8-3)48-57-52(55)43-34-26-22-28-37-46-54(45-36-15-10-5)47-38-29-23-27-35-44-53(56)58-49-51(40-31-19-14-9-4)42-33-25-21-17-12-7-2/h50-51H,6-49H2,1-5H3
InChIKeyOGCWXGBFQMOJGF-UHFFFAOYSA-N
XLogP16.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.43
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate with MolForge

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Related Compounds

2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 142457216
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-octyldodecyl docosanoate
CID 22623513
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate?
The IUPAC name of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate (CID 163665322) is 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate.
What is the SMILES notation for 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate?
The canonical SMILES for 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCC)CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate?
The InChIKey is OGCWXGBFQMOJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H105NO4/c1-6-11-16-20-24-32-41-50(39-30-18-13-8-3)48-57-52(55)43-34-26-22-28-37-46-54(45-36-15-10-5)47-38-29-23-27-35-44-53(56)58-49-51(40-31-19-14-9-4)42-33-25-21-17-12-7-2/h50-51H,6-49H2,1-5H3.
What are the key properties of 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate?
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate has a molecular weight of 820.43 g/mol, XLogP of 16.92, 48 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate is sourced from PubChem (CID 163665322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).