2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate

C33H61NO7 — CID 89272529

About 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate

2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate (PubChem CID 89272529) has the molecular formula C33H61NO7 and a molecular weight of 583.85 g/mol. Its IUPAC name is 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate.

Molecular Properties

• Compound Name: 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate
• PubChem CID: 89272529
• Molecular Formula: C33H61NO7
• Molecular Weight: 583.85 g/mol
• Exact Mass: 583.44
• IUPAC Name: 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate
• SMILES: CCCCC/C=C/CCCC(=O)OCCOCCOCCN(C)CCOCCOC(=O)CCC/C=C/CCCCC
• InChI: InChI=1S/C33H61NO7/c1-4-6-8-10-12-14-16-18-20-32(35)40-30-28-38-25-23-34(3)22-24-37-26-27-39-29-31-41-33(36)21-19-17-15-13-11-9-7-5-2/h12-15H,4-11,16-31H2,1-3H3/b14-12+,15-13+
• InChIKey: KNYUDGYMSBBJPF-QUMQEAAQSA-N
• XLogP: 6.67
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.85
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate?

The IUPAC name of 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate (CID 89272529) is 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate.

What is the SMILES notation for 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate?

The canonical SMILES for 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate is CCCCC/C=C/CCCC(=O)OCCOCCOCCN(C)CCOCCOC(=O)CCC/C=C/CCCCC.

What is the InChIKey of 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate?

The InChIKey is KNYUDGYMSBBJPF-QUMQEAAQSA-N. The full InChI is InChI=1S/C33H61NO7/c1-4-6-8-10-12-14-16-18-20-32(35)40-30-28-38-25-23-34(3)22-24-37-26-27-39-29-31-41-33(36)21-19-17-15-13-11-9-7-5-2/h12-15H,4-11,16-31H2,1-3H3/b14-12+,15-13+.

What are the key properties of 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate?

2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate has a molecular weight of 583.85 g/mol, XLogP of 6.67, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl-[2-[2-[2-[(E)-undec-5-enoyl]oxyethoxy]ethoxy]ethyl]amino]ethoxy]ethyl (E)-undec-5-enoate is sourced from PubChem (CID 89272529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).