2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde

C15H20O3 — CID 171591221

IUPAC2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde
SMILESCC1(C=O)COC(C)(CCc2ccccc2)OC1
InChIInChI=1S/C15H20O3/c1-14(10-16)11-17-15(2,18-12-14)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3
InChIKeyOHSONZMJXFJDBG-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.59
Rot. Bonds4

About 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde

2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde (PubChem CID 171591221) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde
PubChem CID171591221
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde
SMILESCC1(C=O)COC(C)(CCc2ccccc2)OC1
InChIInChI=1S/C15H20O3/c1-14(10-16)11-17-15(2,18-12-14)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3
InChIKeyOHSONZMJXFJDBG-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde?
The IUPAC name of 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde (CID 171591221) is 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde is CC1(C=O)COC(C)(CCc2ccccc2)OC1.
What is the InChIKey of 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde?
The InChIKey is OHSONZMJXFJDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(10-16)11-17-15(2,18-12-14)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9,11-12H2,1-2H3.
What are the key properties of 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde?
2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde has a molecular weight of 248.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-(2-phenylethyl)-1,3-dioxane-5-carbaldehyde is sourced from PubChem (CID 171591221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).