4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate

C56H95NO6 — CID 86295644

About 4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate

4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 86295644) has the molecular formula C56H95NO6 and a molecular weight of 878.38 g/mol. Its IUPAC name is 4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: 4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 86295644
• Molecular Formula: C56H95NO6
• Molecular Weight: 878.38 g/mol
• Exact Mass: 877.72
• IUPAC Name: 4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCOc1cc(CN(CC)CC)cc(OCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c1C
• InChI: InChI=1S/C56H95NO6/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-55(58)62-46-40-38-44-60-53-48-52(50-57(8-3)9-4)49-54(51(53)5)61-45-39-41-47-63-56(59)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h16-19,22-25,48-49H,6-15,20-21,26-47,50H2,1-5H3/b18-16-,19-17-,24-22-,25-23-
• InChIKey: SNFYJWVMNGZYSR-HBZIWDQGSA-N
• XLogP: 15.87
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.38
LogP ≤ 5	15.87
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 4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of 4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate (CID 86295644) is 4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate.

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

The canonical SMILES for 4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCOc1cc(CN(CC)CC)cc(OCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c1C.

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

The InChIKey is SNFYJWVMNGZYSR-HBZIWDQGSA-N. The full InChI is InChI=1S/C56H95NO6/c1-6-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-55(58)62-46-40-38-44-60-53-48-52(50-57(8-3)9-4)49-54(51(53)5)61-45-39-41-47-63-56(59)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-7-2/h16-19,22-25,48-49H,6-15,20-21,26-47,50H2,1-5H3/b18-16-,19-17-,24-22-,25-23-.

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

4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 878.38 g/mol, XLogP of 15.87, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(diethylaminomethyl)-2-methyl-3-[4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybutoxy]phenoxy]butyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 86295644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).