1-(4-bromobutoxy)hexane

C10H21BrO — CID 43165215

IUPAC1-(4-bromobutoxy)hexane
SMILESCCCCCCOCCCCBr
InChIInChI=1S/C10H21BrO/c1-2-3-4-6-9-12-10-7-5-8-11/h2-10H2,1H3
InChIKeyMQLRKBWGDBXQSJ-UHFFFAOYSA-N
MW237.18 g/mol
LogP3.76
Rot. Bonds9

About 1-(4-bromobutoxy)hexane

1-(4-bromobutoxy)hexane (PubChem CID 43165215) has the molecular formula C10H21BrO and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-(4-bromobutoxy)hexane.

Molecular Properties

Compound Name1-(4-bromobutoxy)hexane
PubChem CID43165215
Molecular FormulaC10H21BrO
Molecular Weight237.18 g/mol
Exact Mass236.08
IUPAC Name1-(4-bromobutoxy)hexane
SMILESCCCCCCOCCCCBr
InChIInChI=1S/C10H21BrO/c1-2-3-4-6-9-12-10-7-5-8-11/h2-10H2,1H3
InChIKeyMQLRKBWGDBXQSJ-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 53.76
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 1-(4-bromobutoxy)hexane?
The IUPAC name of 1-(4-bromobutoxy)hexane (CID 43165215) is 1-(4-bromobutoxy)hexane.
What is the SMILES notation for 1-(4-bromobutoxy)hexane?
The canonical SMILES for 1-(4-bromobutoxy)hexane is CCCCCCOCCCCBr.
What is the InChIKey of 1-(4-bromobutoxy)hexane?
The InChIKey is MQLRKBWGDBXQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO/c1-2-3-4-6-9-12-10-7-5-8-11/h2-10H2,1H3.
What are the key properties of 1-(4-bromobutoxy)hexane?
1-(4-bromobutoxy)hexane has a molecular weight of 237.18 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)hexane is sourced from PubChem (CID 43165215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).