1,5-bis(4-bromobutoxy)pentane

C13H26Br2O2 — CID 139648570

IUPAC1,5-bis(4-bromobutoxy)pentane
SMILESBrCCCCOCCCCCOCCCCBr
InChIInChI=1S/C13H26Br2O2/c14-8-2-6-12-16-10-4-1-5-11-17-13-7-3-9-15/h1-13H2
InChIKeyYQBIWJPYWLILJU-UHFFFAOYSA-N
MW374.16 g/mol
LogP4.54
Rot. Bonds14

About 1,5-bis(4-bromobutoxy)pentane

1,5-bis(4-bromobutoxy)pentane (PubChem CID 139648570) has the molecular formula C13H26Br2O2 and a molecular weight of 374.16 g/mol. Its IUPAC name is 1,5-bis(4-bromobutoxy)pentane.

Molecular Properties

Compound Name1,5-bis(4-bromobutoxy)pentane
PubChem CID139648570
Molecular FormulaC13H26Br2O2
Molecular Weight374.16 g/mol
Exact Mass372.03
IUPAC Name1,5-bis(4-bromobutoxy)pentane
SMILESBrCCCCOCCCCCOCCCCBr
InChIInChI=1S/C13H26Br2O2/c14-8-2-6-12-16-10-4-1-5-11-17-13-7-3-9-15/h1-13H2
InChIKeyYQBIWJPYWLILJU-UHFFFAOYSA-N
XLogP4.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 54.54
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 1,5-bis(4-bromobutoxy)pentane 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

1,8-bis(4-bromobutoxy)octane
CID 139648501
1-(6-bromohexoxy)decane
CID 163381140
1-bromo-8-butoxyoctane
CID 88564770
1-bromo-7-heptoxyheptane
CID 59707760
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 1,5-bis(4-bromobutoxy)pentane?
The IUPAC name of 1,5-bis(4-bromobutoxy)pentane (CID 139648570) is 1,5-bis(4-bromobutoxy)pentane.
What is the SMILES notation for 1,5-bis(4-bromobutoxy)pentane?
The canonical SMILES for 1,5-bis(4-bromobutoxy)pentane is BrCCCCOCCCCCOCCCCBr.
What is the InChIKey of 1,5-bis(4-bromobutoxy)pentane?
The InChIKey is YQBIWJPYWLILJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26Br2O2/c14-8-2-6-12-16-10-4-1-5-11-17-13-7-3-9-15/h1-13H2.
What are the key properties of 1,5-bis(4-bromobutoxy)pentane?
1,5-bis(4-bromobutoxy)pentane has a molecular weight of 374.16 g/mol, XLogP of 4.54, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-bromobutoxy)pentane is sourced from PubChem (CID 139648570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).