2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane

C15H21ClO2 — CID 62805650

IUPAC2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane
SMILESCc1cc(C)c(C)c(C(Cl)C2COCCO2)c1C
InChIInChI=1S/C15H21ClO2/c1-9-7-10(2)12(4)14(11(9)3)15(16)13-8-17-5-6-18-13/h7,13,15H,5-6,8H2,1-4H3
InChIKeyGQNZFJHDNBEZHT-UHFFFAOYSA-N
MW268.78 g/mol
LogP3.62
Rot. Bonds2

About 2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane

2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane (PubChem CID 62805650) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane
PubChem CID62805650
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane
SMILESCc1cc(C)c(C)c(C(Cl)C2COCCO2)c1C
InChIInChI=1S/C15H21ClO2/c1-9-7-10(2)12(4)14(11(9)3)15(16)13-8-17-5-6-18-13/h7,13,15H,5-6,8H2,1-4H3
InChIKeyGQNZFJHDNBEZHT-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 53.62
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 2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane?
The IUPAC name of 2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane (CID 62805650) is 2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane.
What is the SMILES notation for 2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane?
The canonical SMILES for 2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane is Cc1cc(C)c(C)c(C(Cl)C2COCCO2)c1C.
What is the InChIKey of 2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane?
The InChIKey is GQNZFJHDNBEZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-9-7-10(2)12(4)14(11(9)3)15(16)13-8-17-5-6-18-13/h7,13,15H,5-6,8H2,1-4H3.
What are the key properties of 2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane?
2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane has a molecular weight of 268.78 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,3,5,6-tetramethylphenyl)methyl]-1,4-dioxane is sourced from PubChem (CID 62805650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).