8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate

C65H122N2O9 — CID 171658620

About 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate

8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate (PubChem CID 171658620) has the molecular formula C65H122N2O9 and a molecular weight of 1075.70 g/mol. Its IUPAC name is 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate.

Molecular Properties

• Compound Name: 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate
• PubChem CID: 171658620
• Molecular Formula: C65H122N2O9
• Molecular Weight: 1075.70 g/mol
• Exact Mass: 1074.92
• IUPAC Name: 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate
• SMILES: CCCCC/C=C\CCC(=O)N(CCCN1CCCC1)CC(COC(=O)CCCCCCC(=O)OCC(CCCCCC)CCCCCC)COC(=O)CCCCCCC(O)OCC(CCCCCC)CCCCCC
• InChI: InChI=1S/C65H122N2O9/c1-6-11-16-21-22-23-32-44-61(68)67(52-39-51-66-49-37-38-50-66)53-60(56-75-64(71)47-35-26-24-33-45-62(69)73-54-58(40-28-17-12-7-2)41-29-18-13-8-3)57-76-65(72)48-36-27-25-34-46-63(70)74-55-59(42-30-19-14-9-4)43-31-20-15-10-5/h22-23,58-60,62,69H,6-21,24-57H2,1-5H3/b23-22-
• InChIKey: CGPIXEDMAAJHHR-FCQUAONHSA-N
• XLogP: 16.59
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 56
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.70
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate?

The IUPAC name of 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate (CID 171658620) is 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate.

What is the SMILES notation for 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate?

The canonical SMILES for 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate is CCCCC/C=C\CCC(=O)N(CCCN1CCCC1)CC(COC(=O)CCCCCCC(=O)OCC(CCCCCC)CCCCCC)COC(=O)CCCCCCC(O)OCC(CCCCCC)CCCCCC.

What is the InChIKey of 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate?

The InChIKey is CGPIXEDMAAJHHR-FCQUAONHSA-N. The full InChI is InChI=1S/C65H122N2O9/c1-6-11-16-21-22-23-32-44-61(68)67(52-39-51-66-49-37-38-50-66)53-60(56-75-64(71)47-35-26-24-33-45-62(69)73-54-58(40-28-17-12-7-2)41-29-18-13-8-3)57-76-65(72)48-36-27-25-34-46-63(70)74-55-59(42-30-19-14-9-4)43-31-20-15-10-5/h22-23,58-60,62,69H,6-21,24-57H2,1-5H3/b23-22-.

What are the key properties of 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate?

8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate has a molecular weight of 1075.70 g/mol, XLogP of 16.59, 56 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate is sourced from PubChem (CID 171658620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).