2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine

C47H93NO6 — CID 101340236

About 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 101340236) has the molecular formula C47H93NO6 and a molecular weight of 768.26 g/mol. Its IUPAC name is 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine
• PubChem CID: 101340236
• Molecular Formula: C47H93NO6
• Molecular Weight: 768.26 g/mol
• Exact Mass: 767.70
• IUPAC Name: 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(COCCOCCOCCOCCN)OCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H93NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-52-45-47(46-53-44-43-51-42-41-50-40-39-49-38-35-48)54-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,48H2,1-2H3/b19-17-,20-18-
• InChIKey: JZFYJZJYNDKXPH-CLFAGFIQSA-N
• XLogP: 12.49
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.26
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine?

The IUPAC name of 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine (CID 101340236) is 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine.

What is the SMILES notation for 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine?

The canonical SMILES for 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine is CCCCCCCC/C=C\CCCCCCCCOCC(COCCOCCOCCOCCN)OCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine?

The InChIKey is JZFYJZJYNDKXPH-CLFAGFIQSA-N. The full InChI is InChI=1S/C47H93NO6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-52-45-47(46-53-44-43-51-42-41-50-40-39-49-38-35-48)54-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47H,3-16,21-46,48H2,1-2H3/b19-17-,20-18-.

What are the key properties of 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine?

2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 768.26 g/mol, XLogP of 12.49, 48 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 101340236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).