dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate

C51H100N2O6 — CID 174316997

IUPACdodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
SMILESCCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)COC
InChIInChI=1S/C51H100N2O6/c1-6-10-13-16-19-24-29-37-47(9-4)58-50(55)40-32-25-20-27-34-43-53(45-36-42-52-49(54)46-57-5)44-35-28-21-26-33-41-51(56)59-48(38-30-22-17-14-11-7-2)39-31-23-18-15-12-8-3/h47-48H,6-46H2,1-5H3,(H,52,54)
InChIKeyXDIYVTNVNQODMO-UHFFFAOYSA-N
MW837.37 g/mol
LogP14.00
Rot. Bonds47

About dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate

dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate (PubChem CID 174316997) has the molecular formula C51H100N2O6 and a molecular weight of 837.37 g/mol. Its IUPAC name is dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate.

Molecular Properties

Compound Namedodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
PubChem CID174316997
Molecular FormulaC51H100N2O6
Molecular Weight837.37 g/mol
Exact Mass836.76
IUPAC Namedodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
SMILESCCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)COC
InChIInChI=1S/C51H100N2O6/c1-6-10-13-16-19-24-29-37-47(9-4)58-50(55)40-32-25-20-27-34-43-53(45-36-42-52-49(54)46-57-5)44-35-28-21-26-33-41-51(56)59-48(38-30-22-17-14-11-7-2)39-31-23-18-15-12-8-3/h47-48H,6-46H2,1-5H3,(H,52,54)
InChIKeyXDIYVTNVNQODMO-UHFFFAOYSA-N
XLogP14.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.37
LogP ≤ 514.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate with MolForge

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Related Compounds

decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
heptadecan-9-yl 8-[2-[[4-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-tridecan-3-yloxyhexyl)amino]ethylamino]-3-methyl-4-oxobutanoyl]amino]ethyl-(6-oxo-6-tridecan-3-yloxyhexyl)amino]octanoate
CID 174286967
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate
CID 146180730
undecan-3-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[[(E)-1-(methylamino)-2-nitroethenyl]amino]propyl]amino]octanoate
CID 149325376
heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate
CID 174307014

Frequently Asked Questions

What is the IUPAC name of dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
The IUPAC name of dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate (CID 174316997) is dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate.
What is the SMILES notation for dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
The canonical SMILES for dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate is CCCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=O)COC.
What is the InChIKey of dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
The InChIKey is XDIYVTNVNQODMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H100N2O6/c1-6-10-13-16-19-24-29-37-47(9-4)58-50(55)40-32-25-20-27-34-43-53(45-36-42-52-49(54)46-57-5)44-35-28-21-26-33-41-51(56)59-48(38-30-22-17-14-11-7-2)39-31-23-18-15-12-8-3/h47-48H,6-46H2,1-5H3,(H,52,54).
What are the key properties of dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate?
dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate has a molecular weight of 837.37 g/mol, XLogP of 14.00, 47 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate is sourced from PubChem (CID 174316997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).