1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane

C12H22 — CID 166031080

IUPAC1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane
SMILESCC(C)(C)C12CCC(C1)C2(C)C
InChIInChI=1S/C12H22/c1-10(2,3)12-7-6-9(8-12)11(12,4)5/h9H,6-8H2,1-5H3
InChIKeyGGRMCPYXZMIBEE-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.86
Rot. Bonds

About 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane

1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane (PubChem CID 166031080) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane
PubChem CID166031080
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane
SMILESCC(C)(C)C12CCC(C1)C2(C)C
InChIInChI=1S/C12H22/c1-10(2,3)12-7-6-9(8-12)11(12,4)5/h9H,6-8H2,1-5H3
InChIKeyGGRMCPYXZMIBEE-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane 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 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane?
The IUPAC name of 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane (CID 166031080) is 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane.
What is the SMILES notation for 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane?
The canonical SMILES for 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane is CC(C)(C)C12CCC(C1)C2(C)C.
What is the InChIKey of 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane?
The InChIKey is GGRMCPYXZMIBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-10(2,3)12-7-6-9(8-12)11(12,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane?
1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane has a molecular weight of 166.31 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane is sourced from PubChem (CID 166031080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).