2,2-dimethyl-1,3-dioxane-5-carbaldehyde

C7H12O3 — CID 11126391

IUPAC2,2-dimethyl-1,3-dioxane-5-carbaldehyde
SMILESCC1(C)OCC(C=O)CO1
InChIInChI=1S/C7H12O3/c1-7(2)9-4-6(3-8)5-10-7/h3,6H,4-5H2,1-2H3
InChIKeyALKYTHSHCFHVTO-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.58
Rot. Bonds1

About 2,2-dimethyl-1,3-dioxane-5-carbaldehyde

2,2-dimethyl-1,3-dioxane-5-carbaldehyde (PubChem CID 11126391) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dioxane-5-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dioxane-5-carbaldehyde
PubChem CID11126391
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2,2-dimethyl-1,3-dioxane-5-carbaldehyde
SMILESCC1(C)OCC(C=O)CO1
InChIInChI=1S/C7H12O3/c1-7(2)9-4-6(3-8)5-10-7/h3,6H,4-5H2,1-2H3
InChIKeyALKYTHSHCFHVTO-UHFFFAOYSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-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 2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
The IUPAC name of 2,2-dimethyl-1,3-dioxane-5-carbaldehyde (CID 11126391) is 2,2-dimethyl-1,3-dioxane-5-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-1,3-dioxane-5-carbaldehyde is CC1(C)OCC(C=O)CO1.
What is the InChIKey of 2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
The InChIKey is ALKYTHSHCFHVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2)9-4-6(3-8)5-10-7/h3,6H,4-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
2,2-dimethyl-1,3-dioxane-5-carbaldehyde has a molecular weight of 144.17 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dioxane-5-carbaldehyde is sourced from PubChem (CID 11126391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).