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

C28H57NO5 — CID 139596892

IUPAC2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILESCCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCN
InChIInChI=1S/C28H57NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21-23-32-25-27-34-28-26-33-24-22-31-20-18-29/h12-13H,2-11,14-29H2,1H3/b13-12+
InChIKeyRCOAEDRNODDNRN-OUKQBFOZSA-N
MW487.77 g/mol
LogP6.07
Rot. Bonds30

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

2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 139596892) has the molecular formula C28H57NO5 and a molecular weight of 487.77 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
PubChem CID139596892
Molecular FormulaC28H57NO5
Molecular Weight487.77 g/mol
Exact Mass487.42
IUPAC Name2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILESCCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCN
InChIInChI=1S/C28H57NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21-23-32-25-27-34-28-26-33-24-22-31-20-18-29/h12-13H,2-11,14-29H2,1H3/b13-12+
InChIKeyRCOAEDRNODDNRN-OUKQBFOZSA-N
XLogP6.07
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine (CID 139596892) is 2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine is CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCN.
What is the InChIKey of 2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is RCOAEDRNODDNRN-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H57NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-30-21-23-32-25-27-34-28-26-33-24-22-31-20-18-29/h12-13H,2-11,14-29H2,1H3/b13-12+.
What are the key properties of 2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 487.77 g/mol, XLogP of 6.07, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[(E)-octadec-6-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 139596892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).