3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate

C52H89NO7 — CID 140929805

About 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate

3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate (PubChem CID 140929805) has the molecular formula C52H89NO7 and a molecular weight of 840.28 g/mol. Its IUPAC name is 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate.

Molecular Properties

• Compound Name: 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate
• PubChem CID: 140929805
• Molecular Formula: C52H89NO7
• Molecular Weight: 840.28 g/mol
• Exact Mass: 839.66
• IUPAC Name: 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCOc1cc(OCCCOC(=O)CC(CCCCCCCC)CCCCCCCC)cc(C(=O)N(C)C)c1
• InChI: InChI=1S/C52H89NO7/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-29-32-37-50(54)59-40-33-38-57-48-43-47(52(56)53(4)5)44-49(45-48)58-39-34-41-60-51(55)42-46(35-30-27-16-13-10-7-2)36-31-28-17-14-11-8-3/h18-19,21-22,43-46H,6-17,20,23-42H2,1-5H3/b19-18-,22-21-
• InChIKey: IMCPZVYMAMUBKF-VYEFPUSRSA-N
• XLogP: 14.33
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.28
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate?

The IUPAC name of 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate (CID 140929805) is 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate.

What is the SMILES notation for 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate?

The canonical SMILES for 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCOc1cc(OCCCOC(=O)CC(CCCCCCCC)CCCCCCCC)cc(C(=O)N(C)C)c1.

What is the InChIKey of 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate?

The InChIKey is IMCPZVYMAMUBKF-VYEFPUSRSA-N. The full InChI is InChI=1S/C52H89NO7/c1-6-9-12-15-18-19-20-21-22-23-24-25-26-29-32-37-50(54)59-40-33-38-57-48-43-47(52(56)53(4)5)44-49(45-48)58-39-34-41-60-51(55)42-46(35-30-27-16-13-10-7-2)36-31-28-17-14-11-8-3/h18-19,21-22,43-46H,6-17,20,23-42H2,1-5H3/b19-18-,22-21-.

What are the key properties of 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate?

3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate has a molecular weight of 840.28 g/mol, XLogP of 14.33, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(dimethylcarbamoyl)-5-[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phenoxy]propyl 3-octylundecanoate is sourced from PubChem (CID 140929805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).