1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane

C22H44 — CID 157384228

IUPAC1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane
SMILESCC(C)(C)C1CCC1C(C)(C)C.CC(C)C1(C(C)(C)C)CC1
InChIInChI=1S/C12H24.C10H20/c1-11(2,3)9-7-8-10(9)12(4,5)6;1-8(2)10(6-7-10)9(3,4)5/h9-10H,7-8H2,1-6H3;8H,6-7H2,1-5H3
InChIKeyBLFVWXVOKHOLHF-UHFFFAOYSA-N
MW308.59 g/mol
LogP7.57
Rot. Bonds1

About 1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane

1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane (PubChem CID 157384228) has the molecular formula C22H44 and a molecular weight of 308.59 g/mol. Its IUPAC name is 1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane.

Molecular Properties

Compound Name1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane
PubChem CID157384228
Molecular FormulaC22H44
Molecular Weight308.59 g/mol
Exact Mass308.34
IUPAC Name1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane
SMILESCC(C)(C)C1CCC1C(C)(C)C.CC(C)C1(C(C)(C)C)CC1
InChIInChI=1S/C12H24.C10H20/c1-11(2,3)9-7-8-10(9)12(4,5)6;1-8(2)10(6-7-10)9(3,4)5/h9-10H,7-8H2,1-6H3;8H,6-7H2,1-5H3
InChIKeyBLFVWXVOKHOLHF-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.59
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane?
The IUPAC name of 1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane (CID 157384228) is 1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane.
What is the SMILES notation for 1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane?
The canonical SMILES for 1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane is CC(C)(C)C1CCC1C(C)(C)C.CC(C)C1(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane?
The InChIKey is BLFVWXVOKHOLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24.C10H20/c1-11(2,3)9-7-8-10(9)12(4,5)6;1-8(2)10(6-7-10)9(3,4)5/h9-10H,7-8H2,1-6H3;8H,6-7H2,1-5H3.
What are the key properties of 1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane?
1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane has a molecular weight of 308.59 g/mol, XLogP of 7.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-propan-2-ylcyclopropane;1,2-ditert-butylcyclobutane is sourced from PubChem (CID 157384228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).