2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane

C17H30O2 — CID 158576912

IUPAC2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
SMILESCCCCC1(C2CCC(C)=CC2C)OCC(C)CO1
InChIInChI=1S/C17H30O2/c1-5-6-9-17(18-11-14(3)12-19-17)16-8-7-13(2)10-15(16)4/h10,14-16H,5-9,11-12H2,1-4H3
InChIKeyHSTSPNQLJBTFSF-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.55
Rot. Bonds4

About 2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane

2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane (PubChem CID 158576912) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
PubChem CID158576912
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
SMILESCCCCC1(C2CCC(C)=CC2C)OCC(C)CO1
InChIInChI=1S/C17H30O2/c1-5-6-9-17(18-11-14(3)12-19-17)16-8-7-13(2)10-15(16)4/h10,14-16H,5-9,11-12H2,1-4H3
InChIKeyHSTSPNQLJBTFSF-UHFFFAOYSA-N
XLogP4.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butyl-2-(2,4-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 2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
The IUPAC name of 2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane (CID 158576912) is 2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
The canonical SMILES for 2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane is CCCCC1(C2CCC(C)=CC2C)OCC(C)CO1.
What is the InChIKey of 2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
The InChIKey is HSTSPNQLJBTFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-5-6-9-17(18-11-14(3)12-19-17)16-8-7-13(2)10-15(16)4/h10,14-16H,5-9,11-12H2,1-4H3.
What are the key properties of 2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane?
2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane has a molecular weight of 266.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(2,4-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane is sourced from PubChem (CID 158576912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).