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

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Related Compounds

1-tert-butyl-2,2-difluoro-7,7-dimethylbicyclo[2.2.1]heptane
CID 153310705
(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 101234251
1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 139833586
3-tert-butyl-1,1-dimethylcyclobutane;1,1,4,4-tetramethylcyclohexane
CID 158072169
(1'R,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
CID 98573353
1,7,7-trimethylbicyclo[2.2.1]heptane;hydrate
CID 141349700
2-(1-adamantyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 141298497
1-chloro-7,7-dimethylbicyclo[2.2.1]heptane;hydrochloride
CID 159301081
(5R,9R)-1',7',7'-trimethylspiro[6,8-dioxatricyclo[7.3.0.01,5]dodecane-7,2'-bicyclo[2.2.1]heptane]
CID 100949250
2-[2,2-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 57494932
(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one
CID 45139470
1,2,2,3-tetrachloro-3-methylbicyclo[2.2.1]heptane
CID 54000312

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).