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

C14H19ClO2 — CID 14922407

IUPAC2-(4-chlorobutyl)-2-phenyl-1,3-dioxane
SMILESClCCCCC1(c2ccccc2)OCCCO1
InChIInChI=1S/C14H19ClO2/c15-10-5-4-9-14(16-11-6-12-17-14)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2
InChIKeyDEMJKOXBYHQTHC-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.69
Rot. Bonds5

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

2-(4-chlorobutyl)-2-phenyl-1,3-dioxane (PubChem CID 14922407) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-chlorobutyl)-2-phenyl-1,3-dioxane
PubChem CID14922407
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-(4-chlorobutyl)-2-phenyl-1,3-dioxane
SMILESClCCCCC1(c2ccccc2)OCCCO1
InChIInChI=1S/C14H19ClO2/c15-10-5-4-9-14(16-11-6-12-17-14)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2
InChIKeyDEMJKOXBYHQTHC-UHFFFAOYSA-N
XLogP3.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.69
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 2-(4-chlorobutyl)-2-phenyl-1,3-dioxane?
The IUPAC name of 2-(4-chlorobutyl)-2-phenyl-1,3-dioxane (CID 14922407) is 2-(4-chlorobutyl)-2-phenyl-1,3-dioxane.
What is the SMILES notation for 2-(4-chlorobutyl)-2-phenyl-1,3-dioxane?
The canonical SMILES for 2-(4-chlorobutyl)-2-phenyl-1,3-dioxane is ClCCCCC1(c2ccccc2)OCCCO1.
What is the InChIKey of 2-(4-chlorobutyl)-2-phenyl-1,3-dioxane?
The InChIKey is DEMJKOXBYHQTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c15-10-5-4-9-14(16-11-6-12-17-14)13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2.
What are the key properties of 2-(4-chlorobutyl)-2-phenyl-1,3-dioxane?
2-(4-chlorobutyl)-2-phenyl-1,3-dioxane has a molecular weight of 254.76 g/mol, XLogP of 3.69, 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-phenyl-1,3-dioxane is sourced from PubChem (CID 14922407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).