2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate

C28H53NO5 — CID 518774

IUPAC2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCN(CCOC(=O)C(CC)CCCC)C(=O)C(CC)CCCC
InChIInChI=1S/C28H53NO5/c1-7-13-16-23(10-4)26(30)29(19-21-33-27(31)24(11-5)17-14-8-2)20-22-34-28(32)25(12-6)18-15-9-3/h23-25H,7-22H2,1-6H3
InChIKeyYYIIMEOVMYJQST-UHFFFAOYSA-N
MW483.73 g/mol
LogP6.55
Rot. Bonds21

About 2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate

2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate (PubChem CID 518774) has the molecular formula C28H53NO5 and a molecular weight of 483.73 g/mol. Its IUPAC name is 2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate.

Molecular Properties

Compound Name2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate
PubChem CID518774
Molecular FormulaC28H53NO5
Molecular Weight483.73 g/mol
Exact Mass483.39
IUPAC Name2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCN(CCOC(=O)C(CC)CCCC)C(=O)C(CC)CCCC
InChIInChI=1S/C28H53NO5/c1-7-13-16-23(10-4)26(30)29(19-21-33-27(31)24(11-5)17-14-8-2)20-22-34-28(32)25(12-6)18-15-9-3/h23-25H,7-22H2,1-6H3
InChIKeyYYIIMEOVMYJQST-UHFFFAOYSA-N
XLogP6.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.73
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate?
The IUPAC name of 2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate (CID 518774) is 2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate.
What is the SMILES notation for 2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate?
The canonical SMILES for 2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCCN(CCOC(=O)C(CC)CCCC)C(=O)C(CC)CCCC.
What is the InChIKey of 2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate?
The InChIKey is YYIIMEOVMYJQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO5/c1-7-13-16-23(10-4)26(30)29(19-21-33-27(31)24(11-5)17-14-8-2)20-22-34-28(32)25(12-6)18-15-9-3/h23-25H,7-22H2,1-6H3.
What are the key properties of 2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate?
2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate has a molecular weight of 483.73 g/mol, XLogP of 6.55, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylhexanoyl-[2-(2-ethylhexanoyloxy)ethyl]amino]ethyl 2-ethylhexanoate is sourced from PubChem (CID 518774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).