2-(4-bromophenyl)-5-pentyl-1,3-dioxane

C15H21BrO2 — CID 5194456

IUPAC2-(4-bromophenyl)-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(Br)cc2)OC1
InChIInChI=1S/C15H21BrO2/c1-2-3-4-5-12-10-17-15(18-11-12)13-6-8-14(16)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3
InChIKeyPTIXZQLHAOJXKF-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.69
Rot. Bonds5

About 2-(4-bromophenyl)-5-pentyl-1,3-dioxane

2-(4-bromophenyl)-5-pentyl-1,3-dioxane (PubChem CID 5194456) has the molecular formula C15H21BrO2 and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-pentyl-1,3-dioxane
PubChem CID5194456
Molecular FormulaC15H21BrO2
Molecular Weight313.23 g/mol
Exact Mass312.07
IUPAC Name2-(4-bromophenyl)-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(Br)cc2)OC1
InChIInChI=1S/C15H21BrO2/c1-2-3-4-5-12-10-17-15(18-11-12)13-6-8-14(16)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3
InChIKeyPTIXZQLHAOJXKF-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-pentyl-1,3-dioxane?
The IUPAC name of 2-(4-bromophenyl)-5-pentyl-1,3-dioxane (CID 5194456) is 2-(4-bromophenyl)-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-(4-bromophenyl)-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-(4-bromophenyl)-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(Br)cc2)OC1.
What is the InChIKey of 2-(4-bromophenyl)-5-pentyl-1,3-dioxane?
The InChIKey is PTIXZQLHAOJXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-2-3-4-5-12-10-17-15(18-11-12)13-6-8-14(16)9-7-13/h6-9,12,15H,2-5,10-11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-5-pentyl-1,3-dioxane?
2-(4-bromophenyl)-5-pentyl-1,3-dioxane has a molecular weight of 313.23 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-pentyl-1,3-dioxane is sourced from PubChem (CID 5194456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).