2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane

C14H26O — CID 90134284

IUPAC2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1CC2OC1CC2C(C)(C)C
InChIInChI=1S/C14H26O/c1-13(2,3)9-7-12-10(14(4,5)6)8-11(9)15-12/h9-12H,7-8H2,1-6H3
InChIKeyRXRYSNGTFINVSG-UHFFFAOYSA-N
MW210.36 g/mol
LogP3.87
Rot. Bonds

About 2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane

2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 90134284) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane
PubChem CID90134284
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1CC2OC1CC2C(C)(C)C
InChIInChI=1S/C14H26O/c1-13(2,3)9-7-12-10(14(4,5)6)8-11(9)15-12/h9-12H,7-8H2,1-6H3
InChIKeyRXRYSNGTFINVSG-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane (CID 90134284) is 2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane is CC(C)(C)C1CC2OC1CC2C(C)(C)C.
What is the InChIKey of 2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is RXRYSNGTFINVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-13(2,3)9-7-12-10(14(4,5)6)8-11(9)15-12/h9-12H,7-8H2,1-6H3.
What are the key properties of 2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane?
2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 210.36 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 90134284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).