[(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

C66H122N2O5 — CID 169317376

IUPAC[(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
SMILESCCCCC/C=C\CCCC(CCC/C=C\CCCCC)COC(=O)CCCCCN(CCO)CCN(CCCCCC(=O)OCC(CCC/C=C\CCCCC)CCC/C=C\CCCCC)C1CCCCC1
InChIInChI=1S/C66H122N2O5/c1-5-9-13-17-21-25-29-36-46-62(47-37-30-26-22-18-14-10-6-2)60-72-65(70)52-42-34-44-54-67(58-59-69)56-57-68(64-50-40-33-41-51-64)55-45-35-43-53-66(71)73-61-63(48-38-31-27-23-19-15-11-7-3)49-39-32-28-24-20-16-12-8-4/h21-28,62-64,69H,5-20,29-61H2,1-4H3/b25-21-,26-22-,27-23-,28-24-
InChIKeyBILCTDASKRXWDK-VUMQXKEWSA-N
MW1023.71 g/mol
LogP18.58
Rot. Bonds54

About [(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

[(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 (PubChem CID 169317376) has the molecular formula C66H122N2O5 and a molecular weight of 1023.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID169317376
Molecular FormulaC66H122N2O5
Molecular Weight1023.71 g/mol
Exact Mass1022.94
IUPAC Name[(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
SMILESCCCCC/C=C\CCCC(CCC/C=C\CCCCC)COC(=O)CCCCCN(CCO)CCN(CCCCCC(=O)OCC(CCC/C=C\CCCCC)CCC/C=C\CCCCC)C1CCCCC1
InChIInChI=1S/C66H122N2O5/c1-5-9-13-17-21-25-29-36-46-62(47-37-30-26-22-18-14-10-6-2)60-72-65(70)52-42-34-44-54-67(58-59-69)56-57-68(64-50-40-33-41-51-64)55-45-35-43-53-66(71)73-61-63(48-38-31-27-23-19-15-11-7-3)49-39-32-28-24-20-16-12-8-4/h21-28,62-64,69H,5-20,29-61H2,1-4H3/b25-21-,26-22-,27-23-,28-24-
InChIKeyBILCTDASKRXWDK-VUMQXKEWSA-N
XLogP18.58
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.71
LogP ≤ 518.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 169317480
[6-[cyclohexyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317444
[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367621
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
2-octyldecyl 6-[2-hydroxyethyl-[2-[[6-(2-octyldecoxy)-6-oxohexyl]-(oxan-4-yl)amino]ethyl]amino]hexanoate
CID 169317655
5-[2-[cycloheptyl-[5-(3-hexylundecanoylamino)pentyl]amino]ethyl-(2-hydroxyethyl)amino]pentyl (Z)-octadec-9-enoate
CID 169317571
[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367496

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCC/C=C\CCCC(CCC/C=C\CCCCC)COC(=O)CCCCCN(CCO)CCN(CCCCCC(=O)OCC(CCC/C=C\CCCCC)CCC/C=C\CCCCC)C1CCCCC1.
What is the InChIKey of [(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?
The InChIKey is BILCTDASKRXWDK-VUMQXKEWSA-N. The full InChI is InChI=1S/C66H122N2O5/c1-5-9-13-17-21-25-29-36-46-62(47-37-30-26-22-18-14-10-6-2)60-72-65(70)52-42-34-44-54-67(58-59-69)56-57-68(64-50-40-33-41-51-64)55-45-35-43-53-66(71)73-61-63(48-38-31-27-23-19-15-11-7-3)49-39-32-28-24-20-16-12-8-4/h21-28,62-64,69H,5-20,29-61H2,1-4H3/b25-21-,26-22-,27-23-,28-24-.
What are the key properties of [(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?
[(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 has a molecular weight of 1023.71 g/mol, XLogP of 18.58, 54 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 169317376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).