2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate

C59H114N2O7 — CID 142457222

IUPAC2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCN(CCOC(C)=O)C(=O)CCCCCCC
InChIInChI=1S/C59H114N2O7/c1-7-12-17-22-25-31-41-55(39-29-20-15-10-4)52-67-58(64)44-34-27-36-46-60(48-38-49-61(50-51-66-54(6)62)57(63)43-33-24-19-14-9-3)47-37-28-35-45-59(65)68-53-56(40-30-21-16-11-5)42-32-26-23-18-13-8-2/h55-56H,7-53H2,1-6H3
InChIKeyGLGDYHPILGOXIC-UHFFFAOYSA-N
MW963.57 g/mol
LogP16.31
Rot. Bonds53

About 2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate

2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate (PubChem CID 142457222) has the molecular formula C59H114N2O7 and a molecular weight of 963.57 g/mol. Its IUPAC name is 2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
PubChem CID142457222
Molecular FormulaC59H114N2O7
Molecular Weight963.57 g/mol
Exact Mass962.86
IUPAC Name2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCN(CCOC(C)=O)C(=O)CCCCCCC
InChIInChI=1S/C59H114N2O7/c1-7-12-17-22-25-31-41-55(39-29-20-15-10-4)52-67-58(64)44-34-27-36-46-60(48-38-49-61(50-51-66-54(6)62)57(63)43-33-24-19-14-9-3)47-37-28-35-45-59(65)68-53-56(40-30-21-16-11-5)42-32-26-23-18-13-8-2/h55-56H,7-53H2,1-6H3
InChIKeyGLGDYHPILGOXIC-UHFFFAOYSA-N
XLogP16.31
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.57
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate
CID 176570542
2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
CID 176605629
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773476
2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
CID 176605624
2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate
CID 177165295
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
2-hexyldecyl 8-[4-[acetyl(methyl)amino]butyl-[8-(2-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 142457216

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate (CID 142457222) is 2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCN(CCOC(C)=O)C(=O)CCCCCCC.
What is the InChIKey of 2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The InChIKey is GLGDYHPILGOXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H114N2O7/c1-7-12-17-22-25-31-41-55(39-29-20-15-10-4)52-67-58(64)44-34-27-36-46-60(48-38-49-61(50-51-66-54(6)62)57(63)43-33-24-19-14-9-3)47-37-28-35-45-59(65)68-53-56(40-30-21-16-11-5)42-32-26-23-18-13-8-2/h55-56H,7-53H2,1-6H3.
What are the key properties of 2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate has a molecular weight of 963.57 g/mol, XLogP of 16.31, 53 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[3-[2-acetyloxyethyl(octanoyl)amino]propyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 142457222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).