2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine

C26H53NO4 — CID 139595505

IUPAC2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILESCCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCN
InChIInChI=1S/C26H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23-30-25-26-31-24-22-29-20-18-27/h12-13H,2-11,14-27H2,1H3/b13-12+
InChIKeyIXIQUYWLVKIZHH-OUKQBFOZSA-N
MW443.71 g/mol
LogP6.05
Rot. Bonds27

About 2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 139595505) has the molecular formula C26H53NO4 and a molecular weight of 443.71 g/mol. Its IUPAC name is 2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine
PubChem CID139595505
Molecular FormulaC26H53NO4
Molecular Weight443.71 g/mol
Exact Mass443.40
IUPAC Name2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILESCCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCN
InChIInChI=1S/C26H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23-30-25-26-31-24-22-29-20-18-27/h12-13H,2-11,14-27H2,1H3/b13-12+
InChIKeyIXIQUYWLVKIZHH-OUKQBFOZSA-N
XLogP6.05
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.71
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine (CID 139595505) is 2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine is CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCN.
What is the InChIKey of 2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is IXIQUYWLVKIZHH-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H53NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-21-23-30-25-26-31-24-22-29-20-18-27/h12-13H,2-11,14-27H2,1H3/b13-12+.
What are the key properties of 2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 443.71 g/mol, XLogP of 6.05, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 139595505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).