[4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate

C43H75NO4 — CID 123621221

About [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate

[4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate (PubChem CID 123621221) has the molecular formula C43H75NO4 and a molecular weight of 670.08 g/mol. Its IUPAC name is [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate.

Molecular Properties

• Compound Name: [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate
• PubChem CID: 123621221
• Molecular Formula: C43H75NO4
• Molecular Weight: 670.08 g/mol
• Exact Mass: 669.57
• IUPAC Name: [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate
• SMILES: CCCCCC=CCC=C=CCCCCCCCC(=O)OC(CCN(C)C)COC(=O)CCCCCCCC=CCC=CCCCCC
• InChI: InChI=1S/C43H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46)48-41(38-39-44(3)4)40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-20,22-23,41H,5-12,17-18,24-40H2,1-4H3
• InChIKey: QIUSVTSDAADFJM-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.08
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate?

The IUPAC name of [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate (CID 123621221) is [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate.

What is the SMILES notation for [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate?

The canonical SMILES for [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate is CCCCCC=CCC=C=CCCCCCCCC(=O)OC(CCN(C)C)COC(=O)CCCCCCCC=CCC=CCCCCC.

What is the InChIKey of [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate?

The InChIKey is QIUSVTSDAADFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46)48-41(38-39-44(3)4)40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-20,22-23,41H,5-12,17-18,24-40H2,1-4H3.

What are the key properties of [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate?

[4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate has a molecular weight of 670.08 g/mol, XLogP of 12.18, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)-1-octadeca-9,12-dienoyloxybutan-2-yl] nonadeca-9,10,13-trienoate is sourced from PubChem (CID 123621221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).