4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane

C14H19ClO2 — CID 63936243

IUPAC4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane
SMILESCc1cc(CCl)cc(C)c1OC1CCOCC1
InChIInChI=1S/C14H19ClO2/c1-10-7-12(9-15)8-11(2)14(10)17-13-3-5-16-6-4-13/h7-8,13H,3-6,9H2,1-2H3
InChIKeyFOZCTZZQOQZNJC-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.60
Rot. Bonds3

About 4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane

4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane (PubChem CID 63936243) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane
PubChem CID63936243
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane
SMILESCc1cc(CCl)cc(C)c1OC1CCOCC1
InChIInChI=1S/C14H19ClO2/c1-10-7-12(9-15)8-11(2)14(10)17-13-3-5-16-6-4-13/h7-8,13H,3-6,9H2,1-2H3
InChIKeyFOZCTZZQOQZNJC-UHFFFAOYSA-N
XLogP3.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane?
The IUPAC name of 4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane (CID 63936243) is 4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane.
What is the SMILES notation for 4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane?
The canonical SMILES for 4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane is Cc1cc(CCl)cc(C)c1OC1CCOCC1.
What is the InChIKey of 4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane?
The InChIKey is FOZCTZZQOQZNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-10-7-12(9-15)8-11(2)14(10)17-13-3-5-16-6-4-13/h7-8,13H,3-6,9H2,1-2H3.
What are the key properties of 4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane?
4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane has a molecular weight of 254.76 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2,6-dimethylphenoxy]oxane is sourced from PubChem (CID 63936243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).