[2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

C57H102N2O8 — CID 146664192

About [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 146664192) has the molecular formula C57H102N2O8 and a molecular weight of 943.45 g/mol. Its IUPAC name is [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 146664192
• Molecular Formula: C57H102N2O8
• Molecular Weight: 943.45 g/mol
• Exact Mass: 942.76
• IUPAC Name: [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC(CCCCCCCC)OC(=O)NCCN1CCC1
• InChI: InChI=1S/C57H102N2O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-35-38-42-54(60)64-50-53(51-65-55(61)43-39-36-33-31-29-27-25-23-21-19-17-14-11-8-5-2)66-56(62)45-44-52(41-37-34-15-12-9-6-3)67-57(63)58-46-49-59-47-40-48-59/h16-19,22-25,52-54,60H,4-15,20-21,26-51H2,1-3H3,(H,58,63)/b18-16-,19-17-,24-22-,25-23-
• InChIKey: LZYWAXXJIAHRGS-HBZIWDQGSA-N
• XLogP: 14.73
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.45
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 146664192) is [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC(CCCCCCCC)OC(=O)NCCN1CCC1.

What is the InChIKey of [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is LZYWAXXJIAHRGS-HBZIWDQGSA-N. The full InChI is InChI=1S/C57H102N2O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-35-38-42-54(60)64-50-53(51-65-55(61)43-39-36-33-31-29-27-25-23-21-19-17-14-11-8-5-2)66-56(62)45-44-52(41-37-34-15-12-9-6-3)67-57(63)58-46-49-59-47-40-48-59/h16-19,22-25,52-54,60H,4-15,20-21,26-51H2,1-3H3,(H,58,63)/b18-16-,19-17-,24-22-,25-23-.

What are the key properties of [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 943.45 g/mol, XLogP of 14.73, 48 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 146664192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).