2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate

C46H91NO5 — CID 122666789

IUPAC2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO5/c1-5-9-13-17-19-25-33-43(31-23-15-11-7-3)41-51-45(49)35-27-21-29-37-47(39-40-48)38-30-22-28-36-46(50)52-42-44(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h43-44,48H,5-42H2,1-4H3
InChIKeyDQIWRUQYFBALOZ-UHFFFAOYSA-N
MW738.24 g/mol
LogP13.16
Rot. Bonds42

About 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate (PubChem CID 122666789) has the molecular formula C46H91NO5 and a molecular weight of 738.24 g/mol. Its IUPAC name is 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
PubChem CID122666789
Molecular FormulaC46H91NO5
Molecular Weight738.24 g/mol
Exact Mass737.69
IUPAC Name2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C46H91NO5/c1-5-9-13-17-19-25-33-43(31-23-15-11-7-3)41-51-45(49)35-27-21-29-37-47(39-40-48)38-30-22-28-36-46(50)52-42-44(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h43-44,48H,5-42H2,1-4H3
InChIKeyDQIWRUQYFBALOZ-UHFFFAOYSA-N
XLogP13.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.24
LogP ≤ 513.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
CID 171107837
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
CID 171797338
6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid
CID 175392355

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate (CID 122666789) is 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is DQIWRUQYFBALOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91NO5/c1-5-9-13-17-19-25-33-43(31-23-15-11-7-3)41-51-45(49)35-27-21-29-37-47(39-40-48)38-30-22-28-36-46(50)52-42-44(32-24-16-12-8-4)34-26-20-18-14-10-6-2/h43-44,48H,5-42H2,1-4H3.
What are the key properties of 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 738.24 g/mol, XLogP of 13.16, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 122666789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).