2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate

C48H93NO5 — CID 176950417

IUPAC2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CCC
InChIInChI=1S/C48H93NO5/c1-6-11-15-19-23-27-31-36-44(37-32-28-24-20-16-12-7-2)47(51)53-42-40-49(46(50)35-10-5)41-43-54-48(52)45(38-33-29-25-21-17-13-8-3)39-34-30-26-22-18-14-9-4/h44-45H,6-43H2,1-5H3
InChIKeyGTYVLYNPJLVETL-UHFFFAOYSA-N
MW764.27 g/mol
LogP14.50
Rot. Bonds42

About 2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate

2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate (PubChem CID 176950417) has the molecular formula C48H93NO5 and a molecular weight of 764.27 g/mol. Its IUPAC name is 2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate.

Molecular Properties

Compound Name2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
PubChem CID176950417
Molecular FormulaC48H93NO5
Molecular Weight764.27 g/mol
Exact Mass763.71
IUPAC Name2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CCC
InChIInChI=1S/C48H93NO5/c1-6-11-15-19-23-27-31-36-44(37-32-28-24-20-16-12-7-2)47(51)53-42-40-49(46(50)35-10-5)41-43-54-48(52)45(38-33-29-25-21-17-13-8-3)39-34-30-26-22-18-14-9-4/h44-45H,6-43H2,1-5H3
InChIKeyGTYVLYNPJLVETL-UHFFFAOYSA-N
XLogP14.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.27
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872667
2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872446
2-[(2-aminoacetyl)-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate
CID 176872526
2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
CID 176950423
2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872776
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of 2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
The IUPAC name of 2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate (CID 176950417) is 2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate.
What is the SMILES notation for 2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
The canonical SMILES for 2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate is CCCCCCCCCC(CCCCCCCCC)C(=O)OCCN(CCOC(=O)C(CCCCCCCCC)CCCCCCCCC)C(=O)CCC.
What is the InChIKey of 2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
The InChIKey is GTYVLYNPJLVETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93NO5/c1-6-11-15-19-23-27-31-36-44(37-32-28-24-20-16-12-7-2)47(51)53-42-40-49(46(50)35-10-5)41-43-54-48(52)45(38-33-29-25-21-17-13-8-3)39-34-30-26-22-18-14-9-4/h44-45H,6-43H2,1-5H3.
What are the key properties of 2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate?
2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate has a molecular weight of 764.27 g/mol, XLogP of 14.50, 42 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate is sourced from PubChem (CID 176950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).