5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane

C17H30O2 — CID 19803366

IUPAC5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
SMILESCC1=CC(C)CC(C2OCC(C)(C(C)(C)C)CO2)C1
InChIInChI=1S/C17H30O2/c1-12-7-13(2)9-14(8-12)15-18-10-17(6,11-19-15)16(3,4)5/h7,12,14-15H,8-11H2,1-6H3
InChIKeyULXWGGSATOOJER-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.40
Rot. Bonds1

About 5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane

5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane (PubChem CID 19803366) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
PubChem CID19803366
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
SMILESCC1=CC(C)CC(C2OCC(C)(C(C)(C)C)CO2)C1
InChIInChI=1S/C17H30O2/c1-12-7-13(2)9-14(8-12)15-18-10-17(6,11-19-15)16(3,4)5/h7,12,14-15H,8-11H2,1-6H3
InChIKeyULXWGGSATOOJER-UHFFFAOYSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane 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-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
The IUPAC name of 5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane (CID 19803366) is 5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane.
What is the SMILES notation for 5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
The canonical SMILES for 5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane is CC1=CC(C)CC(C2OCC(C)(C(C)(C)C)CO2)C1.
What is the InChIKey of 5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
The InChIKey is ULXWGGSATOOJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-12-7-13(2)9-14(8-12)15-18-10-17(6,11-19-15)16(3,4)5/h7,12,14-15H,8-11H2,1-6H3.
What are the key properties of 5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane has a molecular weight of 266.42 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3,5-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane is sourced from PubChem (CID 19803366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).