1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate

C59H115NO8 — CID 166948524

About 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate

1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate (PubChem CID 166948524) has the molecular formula C59H115NO8 and a molecular weight of 966.57 g/mol. Its IUPAC name is 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate.

Molecular Properties

• Compound Name: 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate
• PubChem CID: 166948524
• Molecular Formula: C59H115NO8
• Molecular Weight: 966.57 g/mol
• Exact Mass: 965.86
• IUPAC Name: 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOCC(OCCCCCCCC/C=C\CCCCCCCC)C(CCCCCCCCCCCC)OC(=O)NCOCCOCCOCCO
• InChI: InChI=1S/C59H115NO8/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-48-65-55-58(67-49-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2)57(46-43-40-37-34-21-18-15-12-9-6-3)68-59(62)60-56-66-54-53-64-52-51-63-50-47-61/h24-27,57-58,61H,4-23,28-56H2,1-3H3,(H,60,62)/b26-24-,27-25-
• InChIKey: VVOVLCHJIUAKHR-DSOYXUETSA-N
• XLogP: 16.87
• TPSA: 104.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 58
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.57
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate?

The IUPAC name of 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate (CID 166948524) is 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate.

What is the SMILES notation for 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate?

The canonical SMILES for 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate is CCCCCCCC/C=C\CCCCCCCCOCC(OCCCCCCCC/C=C\CCCCCCCC)C(CCCCCCCCCCCC)OC(=O)NCOCCOCCOCCO.

What is the InChIKey of 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate?

The InChIKey is VVOVLCHJIUAKHR-DSOYXUETSA-N. The full InChI is InChI=1S/C59H115NO8/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-48-65-55-58(67-49-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2)57(46-43-40-37-34-21-18-15-12-9-6-3)68-59(62)60-56-66-54-53-64-52-51-63-50-47-61/h24-27,57-58,61H,4-23,28-56H2,1-3H3,(H,60,62)/b26-24-,27-25-.

What are the key properties of 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate?

1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate has a molecular weight of 966.57 g/mol, XLogP of 16.87, 58 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-bis[(Z)-octadec-9-enoxy]pentadecan-3-yl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]carbamate is sourced from PubChem (CID 166948524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).