5-bromopentoxymethylcyclohexane

C12H23BrO — CID 54015431

IUPAC5-bromopentoxymethylcyclohexane
SMILESBrCCCCCOCC1CCCCC1
InChIInChI=1S/C12H23BrO/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h12H,1-11H2
InChIKeyKVHMFMBJKHMORN-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.15
Rot. Bonds7

About 5-bromopentoxymethylcyclohexane

5-bromopentoxymethylcyclohexane (PubChem CID 54015431) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 5-bromopentoxymethylcyclohexane.

Molecular Properties

Compound Name5-bromopentoxymethylcyclohexane
PubChem CID54015431
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name5-bromopentoxymethylcyclohexane
SMILESBrCCCCCOCC1CCCCC1
InChIInChI=1S/C12H23BrO/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h12H,1-11H2
InChIKeyKVHMFMBJKHMORN-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.15
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 5-bromopentoxymethylcyclohexane?
The IUPAC name of 5-bromopentoxymethylcyclohexane (CID 54015431) is 5-bromopentoxymethylcyclohexane.
What is the SMILES notation for 5-bromopentoxymethylcyclohexane?
The canonical SMILES for 5-bromopentoxymethylcyclohexane is BrCCCCCOCC1CCCCC1.
What is the InChIKey of 5-bromopentoxymethylcyclohexane?
The InChIKey is KVHMFMBJKHMORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c13-9-5-2-6-10-14-11-12-7-3-1-4-8-12/h12H,1-11H2.
What are the key properties of 5-bromopentoxymethylcyclohexane?
5-bromopentoxymethylcyclohexane has a molecular weight of 263.22 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentoxymethylcyclohexane is sourced from PubChem (CID 54015431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).