[2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C50H91NO7 — CID 170917121

About [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 170917121) has the molecular formula C50H91NO7 and a molecular weight of 818.28 g/mol. Its IUPAC name is [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 170917121
• Molecular Formula: C50H91NO7
• Molecular Weight: 818.28 g/mol
• Exact Mass: 817.68
• IUPAC Name: [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCN1CC(CO)C1
• InChI: InChI=1S/C50H91NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-48(53)56-43-47(45-58-50(55)38-34-31-35-39-51-40-46(41-51)42-52)44-57-49(54)37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,46-47,52H,3-16,21-45H2,1-2H3/b19-17-,20-18-
• InChIKey: BCNCGMYRCYANGL-CLFAGFIQSA-N
• XLogP: 12.79
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.28
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 170917121) is [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCN1CC(CO)C1.

What is the InChIKey of [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is BCNCGMYRCYANGL-CLFAGFIQSA-N. The full InChI is InChI=1S/C50H91NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-48(53)56-43-47(45-58-50(55)38-34-31-35-39-51-40-46(41-51)42-52)44-57-49(54)37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,46-47,52H,3-16,21-45H2,1-2H3/b19-17-,20-18-.

What are the key properties of [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

[2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 818.28 g/mol, XLogP of 12.79, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 170917121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).