2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane

C14H18Cl2O2 — CID 20548098

IUPAC2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane
SMILESClCCCCC1(c2ccc(Cl)cc2)OCCCO1
InChIInChI=1S/C14H18Cl2O2/c15-9-2-1-8-14(17-10-3-11-18-14)12-4-6-13(16)7-5-12/h4-7H,1-3,8-11H2
InChIKeyBZDFMHCPNWAFKZ-UHFFFAOYSA-N
MW289.20 g/mol
LogP4.34
Rot. Bonds5

About 2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane

2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane (PubChem CID 20548098) has the molecular formula C14H18Cl2O2 and a molecular weight of 289.20 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane
PubChem CID20548098
Molecular FormulaC14H18Cl2O2
Molecular Weight289.20 g/mol
Exact Mass288.07
IUPAC Name2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane
SMILESClCCCCC1(c2ccc(Cl)cc2)OCCCO1
InChIInChI=1S/C14H18Cl2O2/c15-9-2-1-8-14(17-10-3-11-18-14)12-4-6-13(16)7-5-12/h4-7H,1-3,8-11H2
InChIKeyBZDFMHCPNWAFKZ-UHFFFAOYSA-N
XLogP4.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 54.34
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 2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane?
The IUPAC name of 2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane (CID 20548098) is 2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane?
The canonical SMILES for 2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane is ClCCCCC1(c2ccc(Cl)cc2)OCCCO1.
What is the InChIKey of 2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane?
The InChIKey is BZDFMHCPNWAFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O2/c15-9-2-1-8-14(17-10-3-11-18-14)12-4-6-13(16)7-5-12/h4-7H,1-3,8-11H2.
What are the key properties of 2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane?
2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane has a molecular weight of 289.20 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-2-(4-chlorophenyl)-1,3-dioxane is sourced from PubChem (CID 20548098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).