2-(4-bromobutyl)cyclohexan-1-one

C10H17BrO — CID 12628235

IUPAC2-(4-bromobutyl)cyclohexan-1-one
SMILESO=C1CCCCC1CCCCBr
InChIInChI=1S/C10H17BrO/c11-8-4-3-6-9-5-1-2-7-10(9)12/h9H,1-8H2
InChIKeyLLVMHHAPYKJCCE-UHFFFAOYSA-N
MW233.15 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-bromobutyl)cyclohexan-1-one

2-(4-bromobutyl)cyclohexan-1-one (PubChem CID 12628235) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is 2-(4-bromobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(4-bromobutyl)cyclohexan-1-one
PubChem CID12628235
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name2-(4-bromobutyl)cyclohexan-1-one
SMILESO=C1CCCCC1CCCCBr
InChIInChI=1S/C10H17BrO/c11-8-4-3-6-9-5-1-2-7-10(9)12/h9H,1-8H2
InChIKeyLLVMHHAPYKJCCE-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.31
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 2-(4-bromobutyl)cyclohexan-1-one?
The IUPAC name of 2-(4-bromobutyl)cyclohexan-1-one (CID 12628235) is 2-(4-bromobutyl)cyclohexan-1-one.
What is the SMILES notation for 2-(4-bromobutyl)cyclohexan-1-one?
The canonical SMILES for 2-(4-bromobutyl)cyclohexan-1-one is O=C1CCCCC1CCCCBr.
What is the InChIKey of 2-(4-bromobutyl)cyclohexan-1-one?
The InChIKey is LLVMHHAPYKJCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO/c11-8-4-3-6-9-5-1-2-7-10(9)12/h9H,1-8H2.
What are the key properties of 2-(4-bromobutyl)cyclohexan-1-one?
2-(4-bromobutyl)cyclohexan-1-one has a molecular weight of 233.15 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)cyclohexan-1-one is sourced from PubChem (CID 12628235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).