2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate

C57H112N2O6 — CID 164773544

IUPAC2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCN(CCO)C1CCCOC1
InChIInChI=1S/C57H112N2O6/c1-5-9-13-17-21-27-36-53(37-28-22-18-14-10-6-2)50-64-56(61)41-31-25-33-43-58(45-46-59(47-48-60)55-40-35-49-63-52-55)44-34-26-32-42-57(62)65-51-54(38-29-23-19-15-11-7-3)39-30-24-20-16-12-8-4/h53-55,60H,5-52H2,1-4H3
InChIKeyFELVWWYUNCJSMP-UHFFFAOYSA-N
MW921.53 g/mol
LogP15.20
Rot. Bonds50

About 2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate

2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate (PubChem CID 164773544) has the molecular formula C57H112N2O6 and a molecular weight of 921.53 g/mol. Its IUPAC name is 2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate.

Molecular Properties

Compound Name2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
PubChem CID164773544
Molecular FormulaC57H112N2O6
Molecular Weight921.53 g/mol
Exact Mass920.85
IUPAC Name2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCN(CCO)C1CCCOC1
InChIInChI=1S/C57H112N2O6/c1-5-9-13-17-21-27-36-53(37-28-22-18-14-10-6-2)50-64-56(61)41-31-25-33-43-58(45-46-59(47-48-60)55-40-35-49-63-52-55)44-34-26-32-42-57(62)65-51-54(38-29-23-19-15-11-7-3)39-30-24-20-16-12-8-4/h53-55,60H,5-52H2,1-4H3
InChIKeyFELVWWYUNCJSMP-UHFFFAOYSA-N
XLogP15.20
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.53
LogP ≤ 515.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
2-octyldecyl 6-[2-hydroxyethyl-[2-[[6-(2-octyldecoxy)-6-oxohexyl]-(oxan-4-yl)amino]ethyl]amino]hexanoate
CID 169317655
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404
2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773540
[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl] 6-[2-[cyclohexyl-[6-[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enoxy]-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317376
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855

Frequently Asked Questions

What is the IUPAC name of 2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate?
The IUPAC name of 2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate (CID 164773544) is 2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate.
What is the SMILES notation for 2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate?
The canonical SMILES for 2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate is CCCCCCCCC(CCCCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC)CCN(CCO)C1CCCOC1.
What is the InChIKey of 2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate?
The InChIKey is FELVWWYUNCJSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H112N2O6/c1-5-9-13-17-21-27-36-53(37-28-22-18-14-10-6-2)50-64-56(61)41-31-25-33-43-58(45-46-59(47-48-60)55-40-35-49-63-52-55)44-34-26-32-42-57(62)65-51-54(38-29-23-19-15-11-7-3)39-30-24-20-16-12-8-4/h53-55,60H,5-52H2,1-4H3.
What are the key properties of 2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate?
2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate has a molecular weight of 921.53 g/mol, XLogP of 15.20, 50 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 164773544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).