methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate

C180H347N5O25 — CID 157342045

IUPACmethyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC/C=C\CCCCCC.CCCCCCCC/C=C\COC(=O)CCCCCN(CCO)CCCCCC(=O)OC/C=C\CCCCCCCC.CCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCC(=O)OCCCCCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC.COC(=O)CCCCCCCCCCCN(CCO)CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C44H87NO5.C36H67NO5.C36H71NO5.C36H67NO5.C28H55NO5/c1-4-7-10-13-16-24-31-40-49-43(47)34-27-20-17-22-29-36-45(38-39-46)37-30-23-21-28-35-44(48)50-41-42(32-25-18-14-11-8-5-2)33-26-19-15-12-9-6-3;1-3-5-7-9-11-19-25-33-41-35(39)27-21-15-13-17-23-29-37(31-32-38)30-24-18-14-16-22-28-36(40)42-34-26-20-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-25-33-41-35(39)27-21-19-23-29-37(31-32-38)30-24-20-22-28-36(40)42-34-26-18-16-14-12-10-8-6-4-2;1-33-27(31)21-17-13-9-5-3-7-11-15-19-23-29(25-26-30)24-20-16-12-8-4-6-10-14-18-22-28(32)34-2/h42,46H,4-41H2,1-3H3;19-20,25-26,38H,3-18,21-24,27-34H2,1-2H3;38H,3-34H2,1-2H3;17-18,25-26,38H,3-16,19-24,27-34H2,1-2H3;30H,3-26H2,1-2H3/b;25-19-,26-20-;;25-17-,26-18-;
InChIKeyBGMXTCKLOJLEAR-KZWNBEGVSA-N
MW2981.77 g/mol
LogP46.71
Rot. Bonds165

About methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate

methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate (PubChem CID 157342045) has the molecular formula C180H347N5O25 and a molecular weight of 2981.77 g/mol. Its IUPAC name is methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate
PubChem CID157342045
Molecular FormulaC180H347N5O25
Molecular Weight2981.77 g/mol
Exact Mass2979.60
IUPAC Namemethyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC/C=C\CCCCCC.CCCCCCCC/C=C\COC(=O)CCCCCN(CCO)CCCCCC(=O)OC/C=C\CCCCCCCC.CCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCC(=O)OCCCCCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC.COC(=O)CCCCCCCCCCCN(CCO)CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C44H87NO5.C36H67NO5.C36H71NO5.C36H67NO5.C28H55NO5/c1-4-7-10-13-16-24-31-40-49-43(47)34-27-20-17-22-29-36-45(38-39-46)37-30-23-21-28-35-44(48)50-41-42(32-25-18-14-11-8-5-2)33-26-19-15-12-9-6-3;1-3-5-7-9-11-19-25-33-41-35(39)27-21-15-13-17-23-29-37(31-32-38)30-24-18-14-16-22-28-36(40)42-34-26-20-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-25-33-41-35(39)27-21-19-23-29-37(31-32-38)30-24-20-22-28-36(40)42-34-26-18-16-14-12-10-8-6-4-2;1-33-27(31)21-17-13-9-5-3-7-11-15-19-23-29(25-26-30)24-20-16-12-8-4-6-10-14-18-22-28(32)34-2/h42,46H,4-41H2,1-3H3;19-20,25-26,38H,3-18,21-24,27-34H2,1-2H3;38H,3-34H2,1-2H3;17-18,25-26,38H,3-16,19-24,27-34H2,1-2H3;30H,3-26H2,1-2H3/b;25-19-,26-20-;;25-17-,26-18-;
InChIKeyBGMXTCKLOJLEAR-KZWNBEGVSA-N
XLogP46.71
TPSA380.35 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds165
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002981.77
LogP ≤ 546.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate with MolForge

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Related Compounds

6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
CID 171770944
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate
CID 164552312
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 167224204
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decoxy]-10-oxodecyl]amino]decanoate
CID 171586109
octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate
CID 167389190
2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate
CID 169121769
[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278364

Frequently Asked Questions

What is the IUPAC name of methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate?
The IUPAC name of methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate (CID 157342045) is methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate.
What is the SMILES notation for methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate?
The canonical SMILES for methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC/C=C\CCCCCC.CCCCCCCC/C=C\COC(=O)CCCCCN(CCO)CCCCCC(=O)OC/C=C\CCCCCCCC.CCCCCCCCCCCOC(=O)CCCCCN(CCO)CCCCCC(=O)OCCCCCCCCCCC.CCCCCCCCCOC(=O)CCCCCCCN(CCO)CCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCC.COC(=O)CCCCCCCCCCCN(CCO)CCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate?
The InChIKey is BGMXTCKLOJLEAR-KZWNBEGVSA-N. The full InChI is InChI=1S/C44H87NO5.C36H67NO5.C36H71NO5.C36H67NO5.C28H55NO5/c1-4-7-10-13-16-24-31-40-49-43(47)34-27-20-17-22-29-36-45(38-39-46)37-30-23-21-28-35-44(48)50-41-42(32-25-18-14-11-8-5-2)33-26-19-15-12-9-6-3;1-3-5-7-9-11-19-25-33-41-35(39)27-21-15-13-17-23-29-37(31-32-38)30-24-18-14-16-22-28-36(40)42-34-26-20-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-25-33-41-35(39)27-21-19-23-29-37(31-32-38)30-24-20-22-28-36(40)42-34-26-18-16-14-12-10-8-6-4-2;1-33-27(31)21-17-13-9-5-3-7-11-15-19-23-29(25-26-30)24-20-16-12-8-4-6-10-14-18-22-28(32)34-2/h42,46H,4-41H2,1-3H3;19-20,25-26,38H,3-18,21-24,27-34H2,1-2H3;38H,3-34H2,1-2H3;17-18,25-26,38H,3-16,19-24,27-34H2,1-2H3;30H,3-26H2,1-2H3/b;25-19-,26-20-;;25-17-,26-18-;.
What are the key properties of methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate?
methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate has a molecular weight of 2981.77 g/mol, XLogP of 46.71, 165 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate is sourced from PubChem (CID 157342045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).