4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate

C54H108N2O6 — CID 168891963

About 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate

4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate (PubChem CID 168891963) has the molecular formula C54H108N2O6 and a molecular weight of 881.47 g/mol. Its IUPAC name is 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate.

Molecular Properties

• Compound Name: 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate
• PubChem CID: 168891963
• Molecular Formula: C54H108N2O6
• Molecular Weight: 881.47 g/mol
• Exact Mass: 880.82
• IUPAC Name: 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate
• SMILES: CCCCCCC(CCCCCC)CCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCCC)CCCCCC)CCOCCOCCN
• InChI: InChI=1S/C54H108N2O6/c1-5-9-13-23-33-51(34-24-14-10-6-2)37-31-45-61-53(57)39-27-19-17-21-29-42-56(44-48-60-50-49-59-47-41-55)43-30-22-18-20-28-40-54(58)62-46-32-38-52(35-25-15-11-7-3)36-26-16-12-8-4/h51-52H,5-50,55H2,1-4H3
• InChIKey: IBUXEQDFUPMWLM-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 100.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.47
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate?

The IUPAC name of 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate (CID 168891963) is 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate.

What is the SMILES notation for 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate?

The canonical SMILES for 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate is CCCCCCC(CCCCCC)CCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCCC)CCCCCC)CCOCCOCCN.

What is the InChIKey of 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate?

The InChIKey is IBUXEQDFUPMWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108N2O6/c1-5-9-13-23-33-51(34-24-14-10-6-2)37-31-45-61-53(57)39-27-19-17-21-29-42-56(44-48-60-50-49-59-47-41-55)43-30-22-18-20-28-40-54(58)62-46-32-38-52(35-25-15-11-7-3)36-26-16-12-8-4/h51-52H,5-50,55H2,1-4H3.

What are the key properties of 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate?

4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate has a molecular weight of 881.47 g/mol, XLogP of 14.72, 52 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 168891963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).