icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate

C31H61NO5 — CID 23544954

IUPACicosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CCN(CCOCC)CCOC(C)=O
InChIInChI=1S/C31H61NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-37-31(34)23-24-32(25-28-35-5-2)26-29-36-30(3)33/h4-29H2,1-3H3
InChIKeyVKQCWUAFOLSJFG-UHFFFAOYSA-N
MW527.83 g/mol
LogP7.86
Rot. Bonds29

About icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate

icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate (PubChem CID 23544954) has the molecular formula C31H61NO5 and a molecular weight of 527.83 g/mol. Its IUPAC name is icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate.

Molecular Properties

Compound Nameicosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate
PubChem CID23544954
Molecular FormulaC31H61NO5
Molecular Weight527.83 g/mol
Exact Mass527.45
IUPAC Nameicosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)CCN(CCOCC)CCOC(C)=O
InChIInChI=1S/C31H61NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-37-31(34)23-24-32(25-28-35-5-2)26-29-36-30(3)33/h4-29H2,1-3H3
InChIKeyVKQCWUAFOLSJFG-UHFFFAOYSA-N
XLogP7.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.83
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate
CID 13007527
2-ethoxyethyl 3-[bis(2-acetyloxyethyl)amino]propanoate
CID 23544927
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
CID 171765069
ethyl 3-[2-ethoxyethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 151749760
2-[2-dodecoxyethyl(2-hydroxyethyl)amino]ethyl acetate
CID 150039570
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
octyl 5-ethoxypentanoate
CID 134561600

Frequently Asked Questions

What is the IUPAC name of icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate?
The IUPAC name of icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate (CID 23544954) is icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate.
What is the SMILES notation for icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate?
The canonical SMILES for icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate is CCCCCCCCCCCCCCCCCCCCOC(=O)CCN(CCOCC)CCOC(C)=O.
What is the InChIKey of icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate?
The InChIKey is VKQCWUAFOLSJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-37-31(34)23-24-32(25-28-35-5-2)26-29-36-30(3)33/h4-29H2,1-3H3.
What are the key properties of icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate?
icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate has a molecular weight of 527.83 g/mol, XLogP of 7.86, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 3-[2-acetyloxyethyl(2-ethoxyethyl)amino]propanoate is sourced from PubChem (CID 23544954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).