[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate

C52H99NO9 — CID 175624363

About [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate

[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate (PubChem CID 175624363) has the molecular formula C52H99NO9 and a molecular weight of 882.36 g/mol. Its IUPAC name is [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate.

Molecular Properties

• Compound Name: [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
• PubChem CID: 175624363
• Molecular Formula: C52H99NO9
• Molecular Weight: 882.36 g/mol
• Exact Mass: 881.73
• IUPAC Name: [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCCCCCC(=O)OCC(CN(C)CCO)OC(=O)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C52H99NO9/c1-6-10-14-18-20-28-36-46(34-26-16-12-8-3)51(57)59-42-32-24-22-30-38-49(55)61-45-48(44-53(5)40-41-54)62-50(56)39-31-23-25-33-43-60-52(58)47(35-27-17-13-9-4)37-29-21-19-15-11-7-2/h46-48,54H,6-45H2,1-5H3
• InChIKey: UONOFTLDXQHSDI-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.36
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate?

The IUPAC name of [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate (CID 175624363) is [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate.

What is the SMILES notation for [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate?

The canonical SMILES for [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCC(=O)OCC(CN(C)CCO)OC(=O)CCCCCCOC(=O)C(CCCCCC)CCCCCCCC.

What is the InChIKey of [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate?

The InChIKey is UONOFTLDXQHSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H99NO9/c1-6-10-14-18-20-28-36-46(34-26-16-12-8-3)51(57)59-42-32-24-22-30-38-49(55)61-45-48(44-53(5)40-41-54)62-50(56)39-31-23-25-33-43-60-52(58)47(35-27-17-13-9-4)37-29-21-19-15-11-7-2/h46-48,54H,6-45H2,1-5H3.

What are the key properties of [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate?

[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate has a molecular weight of 882.36 g/mol, XLogP of 13.03, 47 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate is sourced from PubChem (CID 175624363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).