4-(6-bromohexoxy)butylbenzene

C16H25BrO — CID 11012439

IUPAC4-(6-bromohexoxy)butylbenzene
SMILESBrCCCCCCOCCCCc1ccccc1
InChIInChI=1S/C16H25BrO/c17-13-7-1-2-8-14-18-15-9-6-12-16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2
InChIKeyHYRIAERKUPZOCS-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.98
Rot. Bonds11

About 4-(6-bromohexoxy)butylbenzene

4-(6-bromohexoxy)butylbenzene (PubChem CID 11012439) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is 4-(6-bromohexoxy)butylbenzene.

Molecular Properties

Compound Name4-(6-bromohexoxy)butylbenzene
PubChem CID11012439
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name4-(6-bromohexoxy)butylbenzene
SMILESBrCCCCCCOCCCCc1ccccc1
InChIInChI=1S/C16H25BrO/c17-13-7-1-2-8-14-18-15-9-6-12-16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2
InChIKeyHYRIAERKUPZOCS-UHFFFAOYSA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromohexoxy)butylbenzene?
The IUPAC name of 4-(6-bromohexoxy)butylbenzene (CID 11012439) is 4-(6-bromohexoxy)butylbenzene.
What is the SMILES notation for 4-(6-bromohexoxy)butylbenzene?
The canonical SMILES for 4-(6-bromohexoxy)butylbenzene is BrCCCCCCOCCCCc1ccccc1.
What is the InChIKey of 4-(6-bromohexoxy)butylbenzene?
The InChIKey is HYRIAERKUPZOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c17-13-7-1-2-8-14-18-15-9-6-12-16-10-4-3-5-11-16/h3-5,10-11H,1-2,6-9,12-15H2.
What are the key properties of 4-(6-bromohexoxy)butylbenzene?
4-(6-bromohexoxy)butylbenzene has a molecular weight of 313.28 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromohexoxy)butylbenzene is sourced from PubChem (CID 11012439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).