1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane

C13H24 — CID 91436034

IUPAC1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane
SMILESCC(C)C12CC1(C(C)(C)C)C2(C)C
InChIInChI=1S/C13H24/c1-9(2)12-8-13(12,10(3,4)5)11(12,6)7/h9H,8H2,1-7H3
InChIKeyOTIIJJOSKCFJRR-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.10
Rot. Bonds1

About 1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane

1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane (PubChem CID 91436034) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane.

Molecular Properties

Compound Name1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane
PubChem CID91436034
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane
SMILESCC(C)C12CC1(C(C)(C)C)C2(C)C
InChIInChI=1S/C13H24/c1-9(2)12-8-13(12,10(3,4)5)11(12,6)7/h9H,8H2,1-7H3
InChIKeyOTIIJJOSKCFJRR-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-2,2-dimethyl-1-propan-2-ylcyclopropane
CID 12600021
3-(3,3-dimethylbutan-2-yl)-1-fluoro-1-methylcyclobutane
CID 170179238
3-[(2R)-3,3-dimethylbutan-2-yl]-1-methoxy-1-methylcyclobutane
CID 171753314
1,1,3,3-tetramethyl-2-propan-2-ylcyclobutane
CID 123542682
3,3-dimethylbutan-2-ylcyclopropane
CID 13275215
4-[(2R)-3,3-dimethylbutan-2-yl]piperidine
CID 146228118
1-methyl-3-propan-2-ylbicyclo[1.1.0]butane
CID 123793807
1-tert-butyl-1-methylcyclobutane;2-methylpropane
CID 178126062
6-(1,1-difluoroethyl)-2,2-difluoro-6-propan-2-ylspiro[3.3]heptane
CID 174262930
1-tert-butyl-1-methyl-2,4-di(propan-2-yl)cyclobutane
CID 91279351
1,3,5,7-tetra(propan-2-yl)adamantane
CID 11381171
3-(2-tert-butyl-3,3-dimethylbutyl)-1,1,2,2,4,4,5,5-octamethylcyclohexane
CID 162285091

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane?
The IUPAC name of 1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane (CID 91436034) is 1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane.
What is the SMILES notation for 1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane?
The canonical SMILES for 1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane is CC(C)C12CC1(C(C)(C)C)C2(C)C.
What is the InChIKey of 1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane?
The InChIKey is OTIIJJOSKCFJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-9(2)12-8-13(12,10(3,4)5)11(12,6)7/h9H,8H2,1-7H3.
What are the key properties of 1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane?
1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane has a molecular weight of 180.33 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,2-dimethyl-3-propan-2-ylbicyclo[1.1.0]butane is sourced from PubChem (CID 91436034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).