5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane

C15H22O3 — CID 67722972

IUPAC5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
SMILESCC(OCc1ccccc1)C1OCC(C)(C)CO1
InChIInChI=1S/C15H22O3/c1-12(14-17-10-15(2,3)11-18-14)16-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyFROCRKNBTFQGEG-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.99
Rot. Bonds4

About 5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane

5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane (PubChem CID 67722972) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane.

Molecular Properties

Compound Name5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
PubChem CID67722972
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
SMILESCC(OCc1ccccc1)C1OCC(C)(C)CO1
InChIInChI=1S/C15H22O3/c1-12(14-17-10-15(2,3)11-18-14)16-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyFROCRKNBTFQGEG-UHFFFAOYSA-N
XLogP2.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane?
The IUPAC name of 5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane (CID 67722972) is 5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane.
What is the SMILES notation for 5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane?
The canonical SMILES for 5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane is CC(OCc1ccccc1)C1OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane?
The InChIKey is FROCRKNBTFQGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(14-17-10-15(2,3)11-18-14)16-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane?
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane has a molecular weight of 250.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane is sourced from PubChem (CID 67722972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).