2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane

C15H22O3 — CID 70594186

IUPAC2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane
SMILESCc1ccccc1COC1COC(C)(C)OC1C
InChIInChI=1S/C15H22O3/c1-11-7-5-6-8-13(11)9-16-14-10-17-15(3,4)18-12(14)2/h5-8,12,14H,9-10H2,1-4H3
InChIKeyCJSYIBHXHKIRAR-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds3

About 2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane

2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane (PubChem CID 70594186) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane.

Molecular Properties

Compound Name2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane
PubChem CID70594186
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane
SMILESCc1ccccc1COC1COC(C)(C)OC1C
InChIInChI=1S/C15H22O3/c1-11-7-5-6-8-13(11)9-16-14-10-17-15(3,4)18-12(14)2/h5-8,12,14H,9-10H2,1-4H3
InChIKeyCJSYIBHXHKIRAR-UHFFFAOYSA-N
XLogP3.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane?
The IUPAC name of 2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane (CID 70594186) is 2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane.
What is the SMILES notation for 2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane?
The canonical SMILES for 2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane is Cc1ccccc1COC1COC(C)(C)OC1C.
What is the InChIKey of 2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane?
The InChIKey is CJSYIBHXHKIRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-7-5-6-8-13(11)9-16-14-10-17-15(3,4)18-12(14)2/h5-8,12,14H,9-10H2,1-4H3.
What are the key properties of 2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane?
2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane has a molecular weight of 250.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-5-[(2-methylphenyl)methoxy]-1,3-dioxane is sourced from PubChem (CID 70594186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).