11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane

C42H84Br2O3 — CID 176549199

About 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane

11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane (PubChem CID 176549199) has the molecular formula C42H84Br2O3 and a molecular weight of 796.94 g/mol. Its IUPAC name is 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane.

Molecular Properties

• Compound Name: 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane
• PubChem CID: 176549199
• Molecular Formula: C42H84Br2O3
• Molecular Weight: 796.94 g/mol
• Exact Mass: 794.48
• IUPAC Name: 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane
• SMILES: CCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)Br)OC(CCCC(C)CC(C)CC(C)CC(C)Br)OCCCCCC
• InChI: InChI=1S/C42H84Br2O3/c1-11-13-15-17-25-45-41(23-19-21-33(3)27-35(5)29-37(7)31-39(9)43)47-42(46-26-18-16-14-12-2)24-20-22-34(4)28-36(6)30-38(8)32-40(10)44/h33-42H,11-32H2,1-10H3
• InChIKey: PXGDUEXKAPZBJI-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.94
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane?

The IUPAC name of 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane (CID 176549199) is 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane.

What is the SMILES notation for 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane?

The canonical SMILES for 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane is CCCCCCOC(CCCC(C)CC(C)CC(C)CC(C)Br)OC(CCCC(C)CC(C)CC(C)CC(C)Br)OCCCCCC.

What is the InChIKey of 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane?

The InChIKey is PXGDUEXKAPZBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84Br2O3/c1-11-13-15-17-25-45-41(23-19-21-33(3)27-35(5)29-37(7)31-39(9)43)47-42(46-26-18-16-14-12-2)24-20-22-34(4)28-36(6)30-38(8)32-40(10)44/h33-42H,11-32H2,1-10H3.

What are the key properties of 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane?

11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane has a molecular weight of 796.94 g/mol, XLogP of 14.91, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane is sourced from PubChem (CID 176549199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).