4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane

C11H20O — CID 166563075

IUPAC4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane
SMILESCC12CCC(C(C)(C)C)(CO1)C2
InChIInChI=1S/C11H20O/c1-9(2,3)11-6-5-10(4,7-11)12-8-11/h5-8H2,1-4H3
InChIKeyCAKGSCQAKQJTFU-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.99
Rot. Bonds

About 4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane

4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane (PubChem CID 166563075) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane
PubChem CID166563075
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane
SMILESCC12CCC(C(C)(C)C)(CO1)C2
InChIInChI=1S/C11H20O/c1-9(2,3)11-6-5-10(4,7-11)12-8-11/h5-8H2,1-4H3
InChIKeyCAKGSCQAKQJTFU-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of 4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane (CID 166563075) is 4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane is CC12CCC(C(C)(C)C)(CO1)C2.
What is the InChIKey of 4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is CAKGSCQAKQJTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-9(2,3)11-6-5-10(4,7-11)12-8-11/h5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane?
4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane has a molecular weight of 168.28 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 166563075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).