1,8-bis(4-bromobutoxy)octane

C16H32Br2O2 — CID 139648501

IUPAC1,8-bis(4-bromobutoxy)octane
SMILESBrCCCCOCCCCCCCCOCCCCBr
InChIInChI=1S/C16H32Br2O2/c17-11-5-9-15-19-13-7-3-1-2-4-8-14-20-16-10-6-12-18/h1-16H2
InChIKeyBPUJMOIEBRKHQJ-UHFFFAOYSA-N
MW416.24 g/mol
LogP5.71
Rot. Bonds17

About 1,8-bis(4-bromobutoxy)octane

1,8-bis(4-bromobutoxy)octane (PubChem CID 139648501) has the molecular formula C16H32Br2O2 and a molecular weight of 416.24 g/mol. Its IUPAC name is 1,8-bis(4-bromobutoxy)octane.

Molecular Properties

Compound Name1,8-bis(4-bromobutoxy)octane
PubChem CID139648501
Molecular FormulaC16H32Br2O2
Molecular Weight416.24 g/mol
Exact Mass414.08
IUPAC Name1,8-bis(4-bromobutoxy)octane
SMILESBrCCCCOCCCCCCCCOCCCCBr
InChIInChI=1S/C16H32Br2O2/c17-11-5-9-15-19-13-7-3-1-2-4-8-14-20-16-10-6-12-18/h1-16H2
InChIKeyBPUJMOIEBRKHQJ-UHFFFAOYSA-N
XLogP5.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.24
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,8-bis(4-bromobutoxy)octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-bis(4-bromobutoxy)pentane
CID 139648570
1-bromo-8-butoxyoctane
CID 88564770
1-bromo-7-heptoxyheptane
CID 59707760
1-(6-bromohexoxy)decane
CID 163381140
1-bromo-6-(3-butoxypropoxy)hexane
CID 19987565
1-bromo-9-(2-butoxyethoxy)nonane
CID 105343286
1-bromo-9-but-3-enoxynonane
CID 105343299
1-(6-bromohexoxy)-5-methylhexane
CID 19987541
1,40-dibromotetracontane
CID 11614635
2-(6-bromohexoxy)ethylcyclohexane
CID 19987546
1-bromo-10-(2-methoxyethoxymethoxy)decane
CID 53253255
5-(2-bromoethoxy)pentan-1-ol
CID 87396378

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(4-bromobutoxy)octane?
The IUPAC name of 1,8-bis(4-bromobutoxy)octane (CID 139648501) is 1,8-bis(4-bromobutoxy)octane.
What is the SMILES notation for 1,8-bis(4-bromobutoxy)octane?
The canonical SMILES for 1,8-bis(4-bromobutoxy)octane is BrCCCCOCCCCCCCCOCCCCBr.
What is the InChIKey of 1,8-bis(4-bromobutoxy)octane?
The InChIKey is BPUJMOIEBRKHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32Br2O2/c17-11-5-9-15-19-13-7-3-1-2-4-8-14-20-16-10-6-12-18/h1-16H2.
What are the key properties of 1,8-bis(4-bromobutoxy)octane?
1,8-bis(4-bromobutoxy)octane has a molecular weight of 416.24 g/mol, XLogP of 5.71, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(4-bromobutoxy)octane is sourced from PubChem (CID 139648501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).