2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine

C40H79NO2 — CID 57112772

IUPAC2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine
SMILESCCCCCCCCC=CCCCCCCCCOCCNCCOCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3
InChIKeyFKLGDFVGDJWXBW-UHFFFAOYSA-N
MW606.08 g/mol
LogP12.68
Rot. Bonds38

About 2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine

2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine (PubChem CID 57112772) has the molecular formula C40H79NO2 and a molecular weight of 606.08 g/mol. Its IUPAC name is 2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine.

Molecular Properties

Compound Name2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine
PubChem CID57112772
Molecular FormulaC40H79NO2
Molecular Weight606.08 g/mol
Exact Mass605.61
IUPAC Name2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine
SMILESCCCCCCCCC=CCCCCCCCCOCCNCCOCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3
InChIKeyFKLGDFVGDJWXBW-UHFFFAOYSA-N
XLogP12.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.08
LogP ≤ 512.68
H-Bond Donors ≤ 51
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-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine?
The IUPAC name of 2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine (CID 57112772) is 2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine.
What is the SMILES notation for 2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine?
The canonical SMILES for 2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine is CCCCCCCCC=CCCCCCCCCOCCNCCOCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine?
The InChIKey is FKLGDFVGDJWXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42-39-35-41-36-40-43-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-40H2,1-2H3.
What are the key properties of 2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine?
2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine has a molecular weight of 606.08 g/mol, XLogP of 12.68, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadec-9-enoxy-N-(2-octadec-9-enoxyethyl)ethanamine is sourced from PubChem (CID 57112772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).