1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate

C57H103NO8 — CID 172607805

About 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate

1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate (PubChem CID 172607805) has the molecular formula C57H103NO8 and a molecular weight of 930.45 g/mol. Its IUPAC name is 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate
• PubChem CID: 172607805
• Molecular Formula: C57H103NO8
• Molecular Weight: 930.45 g/mol
• Exact Mass: 929.77
• IUPAC Name: 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)NCCC1CCCCCCCCC1
• InChI: InChI=1S/C57H103NO8/c1-4-7-10-13-16-17-18-19-20-21-22-23-27-32-37-43-54(59)63-48-52(50-65-57(62)58-47-46-51-39-33-28-25-24-26-29-34-40-51)49-64-55(60)44-38-45-56(61)66-53(41-35-30-14-11-8-5-2)42-36-31-15-12-9-6-3/h16-17,19-20,51-53H,4-15,18,21-50H2,1-3H3,(H,58,62)/b17-16-,20-19-
• InChIKey: WRGXVRABGFSQFZ-LTXDKZCQSA-N
• XLogP: 16.34
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.45
LogP ≤ 5	16.34
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 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate?

The IUPAC name of 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate (CID 172607805) is 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate.

What is the SMILES notation for 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate?

The canonical SMILES for 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)NCCC1CCCCCCCCC1.

What is the InChIKey of 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate?

The InChIKey is WRGXVRABGFSQFZ-LTXDKZCQSA-N. The full InChI is InChI=1S/C57H103NO8/c1-4-7-10-13-16-17-18-19-20-21-22-23-27-32-37-43-54(59)63-48-52(50-65-57(62)58-47-46-51-39-33-28-25-24-26-29-34-40-51)49-64-55(60)44-38-45-56(61)66-53(41-35-30-14-11-8-5-2)42-36-31-15-12-9-6-3/h16-17,19-20,51-53H,4-15,18,21-50H2,1-3H3,(H,58,62)/b17-16-,20-19-.

What are the key properties of 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate?

1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate has a molecular weight of 930.45 g/mol, XLogP of 16.34, 42 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(2-cyclodecylethylcarbamoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 5-O-heptadecan-9-yl pentanedioate is sourced from PubChem (CID 172607805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).