dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate

C51H101N3O4 — CID 146180730

IUPACdodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate
SMILESC=C(NC)NCCCN(CCCCCCCC(=O)OC(CCC)CCCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C51H101N3O4/c1-7-11-14-17-22-29-38-48(37-10-4)57-50(55)41-32-25-20-27-34-44-54(46-36-43-53-47(5)52-6)45-35-28-21-26-33-42-51(56)58-49(39-30-23-18-15-12-8-2)40-31-24-19-16-13-9-3/h48-49,52-53H,5,7-46H2,1-4,6H3
InChIKeyHSRZIESDLOLDGZ-UHFFFAOYSA-N
MW820.39 g/mol
LogP14.52
Rot. Bonds47

About dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate

dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate (PubChem CID 146180730) has the molecular formula C51H101N3O4 and a molecular weight of 820.39 g/mol. Its IUPAC name is dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate.

Molecular Properties

Compound Namedodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate
PubChem CID146180730
Molecular FormulaC51H101N3O4
Molecular Weight820.39 g/mol
Exact Mass819.78
IUPAC Namedodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate
SMILESC=C(NC)NCCCN(CCCCCCCC(=O)OC(CCC)CCCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C51H101N3O4/c1-7-11-14-17-22-29-38-48(37-10-4)57-50(55)41-32-25-20-27-34-44-54(46-36-43-53-47(5)52-6)45-35-28-21-26-33-42-51(56)58-49(39-30-23-18-15-12-8-2)40-31-24-19-16-13-9-3/h48-49,52-53H,5,7-46H2,1-4,6H3
InChIKeyHSRZIESDLOLDGZ-UHFFFAOYSA-N
XLogP14.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.39
LogP ≤ 514.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate with MolForge

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Related Compounds

undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate
CID 142431602
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
octan-4-yl 9-[3-[[3,5-bis[3-[bis(9-octan-4-yloxy-9-oxononyl)amino]propylcarbamoyl]benzoyl]amino]propyl-dodecylamino]nonanoate
CID 167290124
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 155720176
dodecan-4-yl 4-[butyl(2-hydroxyethyl)amino]butanoate
CID 166923274
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901

Frequently Asked Questions

What is the IUPAC name of dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate?
The IUPAC name of dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate (CID 146180730) is dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate.
What is the SMILES notation for dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate?
The canonical SMILES for dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate is C=C(NC)NCCCN(CCCCCCCC(=O)OC(CCC)CCCCCCCC)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate?
The InChIKey is HSRZIESDLOLDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101N3O4/c1-7-11-14-17-22-29-38-48(37-10-4)57-50(55)41-32-25-20-27-34-44-54(46-36-43-53-47(5)52-6)45-35-28-21-26-33-42-51(56)58-49(39-30-23-18-15-12-8-2)40-31-24-19-16-13-9-3/h48-49,52-53H,5,7-46H2,1-4,6H3.
What are the key properties of dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate?
dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate has a molecular weight of 820.39 g/mol, XLogP of 14.52, 47 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate is sourced from PubChem (CID 146180730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).