2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol

C59H116O7 — CID 166948448

About 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 166948448) has the molecular formula C59H116O7 and a molecular weight of 937.57 g/mol. Its IUPAC name is 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol
• PubChem CID: 166948448
• Molecular Formula: C59H116O7
• Molecular Weight: 937.57 g/mol
• Exact Mass: 936.87
• IUPAC Name: 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(OCCCCCCCC/C=C\CCCCCCCC)C(CCCCCCCCCCCC)OCCOCCOCCOCCO
• InChI: InChI=1S/C59H116O7/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-48-64-57-59(65-49-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2)58(46-43-40-37-34-21-18-15-12-9-6-3)66-56-55-63-54-53-62-52-51-61-50-47-60/h24-27,58-60H,4-23,28-57H2,1-3H3/b26-24-,27-25-
• InChIKey: MRZUTSSJYZMKDU-DSOYXUETSA-N
• XLogP: 17.20
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 59
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.57
LogP ≤ 5	17.20
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-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol (CID 166948448) is 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol is CCCCCCCC/C=C\CCCCCCCCOCC(OCCCCCCCC/C=C\CCCCCCCC)C(CCCCCCCCCCCC)OCCOCCOCCOCCO.

What is the InChIKey of 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol?

The InChIKey is MRZUTSSJYZMKDU-DSOYXUETSA-N. The full InChI is InChI=1S/C59H116O7/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-48-64-57-59(65-49-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2)58(46-43-40-37-34-21-18-15-12-9-6-3)66-56-55-63-54-53-62-52-51-61-50-47-60/h24-27,58-60H,4-23,28-57H2,1-3H3/b26-24-,27-25-.

What are the key properties of 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol?

2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 937.57 g/mol, XLogP of 17.20, 59 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yloxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 166948448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).