2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol

C21H43NO2 — CID 166889292

IUPAC2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol
SMILESCCCCCC/C=C/CCCCCCCCCNCCOCCO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-24-21-19-23/h7-8,22-23H,2-6,9-21H2,1H3/b8-7+
InChIKeyCSKJWWPHGDNRLC-BQYQJAHWSA-N
MW341.58 g/mol
LogP5.23
Rot. Bonds20

About 2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol

2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol (PubChem CID 166889292) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is 2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol
PubChem CID166889292
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol
SMILESCCCCCC/C=C/CCCCCCCCCNCCOCCO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-24-21-19-23/h7-8,22-23H,2-6,9-21H2,1H3/b8-7+
InChIKeyCSKJWWPHGDNRLC-BQYQJAHWSA-N
XLogP5.23
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol (CID 166889292) is 2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol is CCCCCC/C=C/CCCCCCCCCNCCOCCO.
What is the InChIKey of 2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol?
The InChIKey is CSKJWWPHGDNRLC-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-24-21-19-23/h7-8,22-23H,2-6,9-21H2,1H3/b8-7+.
What are the key properties of 2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol?
2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol has a molecular weight of 341.58 g/mol, XLogP of 5.23, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-heptadec-10-enyl]amino]ethoxy]ethanol is sourced from PubChem (CID 166889292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).