5-(6-bromohexyl)-2-phenyl-1,3-dioxane

C16H23BrO2 — CID 58676112

IUPAC5-(6-bromohexyl)-2-phenyl-1,3-dioxane
SMILESBrCCCCCCC1COC(c2ccccc2)OC1
InChIInChI=1S/C16H23BrO2/c17-11-7-2-1-4-8-14-12-18-16(19-13-14)15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,1-2,4,7-8,11-13H2
InChIKeyJCFKKYMZDCTLQN-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.69
Rot. Bonds7

About 5-(6-bromohexyl)-2-phenyl-1,3-dioxane

5-(6-bromohexyl)-2-phenyl-1,3-dioxane (PubChem CID 58676112) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 5-(6-bromohexyl)-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name5-(6-bromohexyl)-2-phenyl-1,3-dioxane
PubChem CID58676112
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name5-(6-bromohexyl)-2-phenyl-1,3-dioxane
SMILESBrCCCCCCC1COC(c2ccccc2)OC1
InChIInChI=1S/C16H23BrO2/c17-11-7-2-1-4-8-14-12-18-16(19-13-14)15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,1-2,4,7-8,11-13H2
InChIKeyJCFKKYMZDCTLQN-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-bromohexyl)-2-phenyl-1,3-dioxane?
The IUPAC name of 5-(6-bromohexyl)-2-phenyl-1,3-dioxane (CID 58676112) is 5-(6-bromohexyl)-2-phenyl-1,3-dioxane.
What is the SMILES notation for 5-(6-bromohexyl)-2-phenyl-1,3-dioxane?
The canonical SMILES for 5-(6-bromohexyl)-2-phenyl-1,3-dioxane is BrCCCCCCC1COC(c2ccccc2)OC1.
What is the InChIKey of 5-(6-bromohexyl)-2-phenyl-1,3-dioxane?
The InChIKey is JCFKKYMZDCTLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c17-11-7-2-1-4-8-14-12-18-16(19-13-14)15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,1-2,4,7-8,11-13H2.
What are the key properties of 5-(6-bromohexyl)-2-phenyl-1,3-dioxane?
5-(6-bromohexyl)-2-phenyl-1,3-dioxane has a molecular weight of 327.26 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromohexyl)-2-phenyl-1,3-dioxane is sourced from PubChem (CID 58676112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).