2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate

C55H108N2O5 — CID 142457216

IUPAC2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCN(C)C(C)=O
InChIInChI=1S/C55H108N2O5/c1-7-11-15-19-23-31-41-52(39-29-17-13-9-3)49-61-54(59)43-33-25-21-27-35-46-57(48-38-37-45-56(6)51(5)58)47-36-28-22-26-34-44-55(60)62-50-53(40-30-18-14-10-4)42-32-24-20-16-12-8-2/h52-53H,7-50H2,1-6H3
InChIKeyUSQQIJIZLJTCIK-UHFFFAOYSA-N
MW877.48 g/mol
LogP15.99
Rot. Bonds49

About 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate

2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate (PubChem CID 142457216) has the molecular formula C55H108N2O5 and a molecular weight of 877.48 g/mol. Its IUPAC name is 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
PubChem CID142457216
Molecular FormulaC55H108N2O5
Molecular Weight877.48 g/mol
Exact Mass876.83
IUPAC Name2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCN(C)C(C)=O
InChIInChI=1S/C55H108N2O5/c1-7-11-15-19-23-31-41-52(39-29-17-13-9-3)49-61-54(59)43-33-25-21-27-35-46-57(48-38-37-45-56(6)51(5)58)47-36-28-22-26-34-44-55(60)62-50-53(40-30-18-14-10-4)42-32-24-20-16-12-8-2/h52-53H,7-50H2,1-6H3
InChIKeyUSQQIJIZLJTCIK-UHFFFAOYSA-N
XLogP15.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.48
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate with MolForge

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Related Compounds

2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
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-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl hexadecanoate
CID 3017919
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate?
The IUPAC name of 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate (CID 142457216) is 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate.
What is the SMILES notation for 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate?
The canonical SMILES for 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCN(C)C(C)=O.
What is the InChIKey of 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate?
The InChIKey is USQQIJIZLJTCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H108N2O5/c1-7-11-15-19-23-31-41-52(39-29-17-13-9-3)49-61-54(59)43-33-25-21-27-35-46-57(48-38-37-45-56(6)51(5)58)47-36-28-22-26-34-44-55(60)62-50-53(40-30-18-14-10-4)42-32-24-20-16-12-8-2/h52-53H,7-50H2,1-6H3.
What are the key properties of 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate?
2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate has a molecular weight of 877.48 g/mol, XLogP of 15.99, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 142457216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).