2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate

C53H87NO8 — CID 130446759

About 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate

2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 130446759) has the molecular formula C53H87NO8 and a molecular weight of 866.28 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 130446759
• Molecular Formula: C53H87NO8
• Molecular Weight: 866.28 g/mol
• Exact Mass: 865.64
• IUPAC Name: 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCOc1ccc(OCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c(COC(=O)CCCN(C)C)c1
• InChI: InChI=1S/C53H87NO8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-51(55)60-44-42-58-49-39-40-50(48(46-49)47-62-53(57)38-35-41-54(3)4)59-43-45-61-52(56)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-40,46H,5-12,17-18,23-38,41-45,47H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: IUVCFESVJIVTBW-KWXKLSQISA-N
• XLogP: 13.54
• TPSA: 100.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.28
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 130446759) is 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCOc1ccc(OCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)c(COC(=O)CCCN(C)C)c1.

What is the InChIKey of 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is IUVCFESVJIVTBW-KWXKLSQISA-N. The full InChI is InChI=1S/C53H87NO8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-51(55)60-44-42-58-49-39-40-50(48(46-49)47-62-53(57)38-35-41-54(3)4)59-43-45-61-52(56)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39-40,46H,5-12,17-18,23-38,41-45,47H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 866.28 g/mol, XLogP of 13.54, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 130446759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).