4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate

C53H87NO6 — CID 146359610

About 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate

4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 146359610) has the molecular formula C53H87NO6 and a molecular weight of 834.28 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 146359610
• Molecular Formula: C53H87NO6
• Molecular Weight: 834.28 g/mol
• Exact Mass: 833.65
• IUPAC Name: 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CC/C=C/CCCC/C=C\CCCCC/C=C/C(=O)OCCCCOc1cc(CN(C)C)cc(OCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c1
• InChI: InChI=1S/C53H87NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-52(55)59-43-37-35-41-57-50-45-49(48-54(3)4)46-51(47-50)58-42-36-38-44-60-53(56)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,14,16,19-22,33,39,45-47H,5-6,8,10-13,15,17-18,23-32,34-38,40-44,48H2,1-4H3/b9-7+,16-14-,21-19-,22-20-,39-33+
• InChIKey: JECIBYYHKSQQNV-VMPBVMEDSA-N
• XLogP: 14.56
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.28
LogP ≤ 5	14.56
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate (CID 146359610) is 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C/CCCC/C=C\CCCCC/C=C/C(=O)OCCCCOc1cc(CN(C)C)cc(OCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c1.

What is the InChIKey of 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is JECIBYYHKSQQNV-VMPBVMEDSA-N. The full InChI is InChI=1S/C53H87NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-52(55)59-43-37-35-41-57-50-45-49(48-54(3)4)46-51(47-50)58-42-36-38-44-60-53(56)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,14,16,19-22,33,39,45-47H,5-6,8,10-13,15,17-18,23-32,34-38,40-44,48H2,1-4H3/b9-7+,16-14-,21-19-,22-20-,39-33+.

What are the key properties of 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?

4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 834.28 g/mol, XLogP of 14.56, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(dimethylamino)methyl]-5-[4-[(2E,9Z,15E)-octadeca-2,9,15-trienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 146359610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).