[(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate

C59H107NO2 — CID 137355845

About [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate

[(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 137355845) has the molecular formula C59H107NO2 and a molecular weight of 862.51 g/mol. Its IUPAC name is [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 137355845
• Molecular Formula: C59H107NO2
• Molecular Weight: 862.51 g/mol
• Exact Mass: 861.83
• IUPAC Name: [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCCC=CCC=CCCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CN(C)C
• InChI: InChI=1S/C59H107NO2/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-59(56-60(4)5,55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)57-62-58(61)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32H,6-17,24-26,33-57H2,1-5H3/b21-18-,22-19?,23-20-,30-27-,31-28?,32-29-
• InChIKey: HIMXIJQHMALDPV-NETQBDISSA-N
• XLogP: 19.30
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.51
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 137355845) is [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CN(C)C.

What is the InChIKey of [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is HIMXIJQHMALDPV-NETQBDISSA-N. The full InChI is InChI=1S/C59H107NO2/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-59(56-60(4)5,55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)57-62-58(61)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32H,6-17,24-26,33-57H2,1-5H3/b21-18-,22-19?,23-20-,30-27-,31-28?,32-29-.

What are the key properties of [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate?

[(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 862.51 g/mol, XLogP of 19.30, 48 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(11Z,14Z)-2-[(dimethylamino)methyl]-2-octadeca-9,12-dienylicosa-11,14-dienyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 137355845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).