5-tert-butylbicyclo[2.1.1]hexane

C10H18 — CID 140587712

IUPAC5-tert-butylbicyclo[2.1.1]hexane
SMILESCC(C)(C)C1C2CCC1C2
InChIInChI=1S/C10H18/c1-10(2,3)9-7-4-5-8(9)6-7/h7-9H,4-6H2,1-3H3
InChIKeyJOENJEAJEXYBQB-UHFFFAOYSA-N
MW138.25 g/mol
LogP3.08
Rot. Bonds

About 5-tert-butylbicyclo[2.1.1]hexane

5-tert-butylbicyclo[2.1.1]hexane (PubChem CID 140587712) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is 5-tert-butylbicyclo[2.1.1]hexane.

Molecular Properties

Compound Name5-tert-butylbicyclo[2.1.1]hexane
PubChem CID140587712
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name5-tert-butylbicyclo[2.1.1]hexane
SMILESCC(C)(C)C1C2CCC1C2
InChIInChI=1S/C10H18/c1-10(2,3)9-7-4-5-8(9)6-7/h7-9H,4-6H2,1-3H3
InChIKeyJOENJEAJEXYBQB-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5-tert-butylbicyclo[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

Related Compounds

(1S,5R)-6-tert-butylbicyclo[3.1.1]heptane
CID 159774556
(2R,3R)-3-tert-butylbicyclo[2.2.1]heptan-2-ol
CID 171582038
1-(3-tert-butyl-2-bicyclo[2.2.1]heptanyl)ethanone
CID 158176722
9-tert-butylbicyclo[3.3.1]nonane
CID 59813982
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
1,2,3,4-tetratert-butylcyclobutane
CID 164732302
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 59716049
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
1,3-ditert-butylcyclopentane;ethane
CID 161179598
(1S,5R)-6-tert-butylbicyclo[3.1.1]heptane;ethane;methane;2-methyl-2-azaspiro[3.3]heptane;1-methylazetidine
CID 160542992
3,8-ditert-butyl-2-(methoxymethyl)bicyclo[3.2.1]octane
CID 138627423

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylbicyclo[2.1.1]hexane?
The IUPAC name of 5-tert-butylbicyclo[2.1.1]hexane (CID 140587712) is 5-tert-butylbicyclo[2.1.1]hexane.
What is the SMILES notation for 5-tert-butylbicyclo[2.1.1]hexane?
The canonical SMILES for 5-tert-butylbicyclo[2.1.1]hexane is CC(C)(C)C1C2CCC1C2.
What is the InChIKey of 5-tert-butylbicyclo[2.1.1]hexane?
The InChIKey is JOENJEAJEXYBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18/c1-10(2,3)9-7-4-5-8(9)6-7/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-tert-butylbicyclo[2.1.1]hexane?
5-tert-butylbicyclo[2.1.1]hexane has a molecular weight of 138.25 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylbicyclo[2.1.1]hexane is sourced from PubChem (CID 140587712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).