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

C13H22O3 — CID 19904425

IUPAC5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde
SMILESCC1(C)OCC(C=O)(C2CCCCC2)CO1
InChIInChI=1S/C13H22O3/c1-12(2)15-9-13(8-14,10-16-12)11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3
InChIKeyOMBSQKQZALCXSO-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds2

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

5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde (PubChem CID 19904425) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde.

Molecular Properties

Compound Name5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde
PubChem CID19904425
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde
SMILESCC1(C)OCC(C=O)(C2CCCCC2)CO1
InChIInChI=1S/C13H22O3/c1-12(2)15-9-13(8-14,10-16-12)11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3
InChIKeyOMBSQKQZALCXSO-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-cyclohexyl-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 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
The IUPAC name of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde (CID 19904425) is 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde.
What is the SMILES notation for 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
The canonical SMILES for 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde is CC1(C)OCC(C=O)(C2CCCCC2)CO1.
What is the InChIKey of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
The InChIKey is OMBSQKQZALCXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(2)15-9-13(8-14,10-16-12)11-6-4-3-5-7-11/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde?
5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde has a molecular weight of 226.32 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2,2-dimethyl-1,3-dioxane-5-carbaldehyde is sourced from PubChem (CID 19904425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).