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

C43H84O5 — CID 175432010

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

2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol (PubChem CID 175432010) has the molecular formula C43H84O5 and a molecular weight of 681.14 g/mol. Its IUPAC name is 2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol
• PubChem CID: 175432010
• Molecular Formula: C43H84O5
• Molecular Weight: 681.14 g/mol
• Exact Mass: 680.63
• IUPAC Name: 2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(COCCOCCO)OCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-41-43(42-47-40-39-45-38-35-44)48-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43-44H,3-16,21-42H2,1-2H3/b19-17-,20-18-
• InChIKey: LSPOFGBFBRISFI-CLFAGFIQSA-N
• XLogP: 12.49
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 42
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.14
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol (CID 175432010) is 2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol.

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

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

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

The InChIKey is LSPOFGBFBRISFI-CLFAGFIQSA-N. The full InChI is InChI=1S/C43H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-41-43(42-47-40-39-45-38-35-44)48-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43-44H,3-16,21-42H2,1-2H3/b19-17-,20-18-.

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

2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol has a molecular weight of 681.14 g/mol, XLogP of 12.49, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol is sourced from PubChem (CID 175432010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).