5-methyl-2-oxabicyclo[3.1.1]heptane

C7H12O — CID 170005463

IUPAC5-methyl-2-oxabicyclo[3.1.1]heptane
SMILESCC12CCOC(C1)C2
InChIInChI=1S/C7H12O/c1-7-2-3-8-6(4-7)5-7/h6H,2-5H2,1H3
InChIKeyYPSQBNCBJSUNQS-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.58
Rot. Bonds

About 5-methyl-2-oxabicyclo[3.1.1]heptane

5-methyl-2-oxabicyclo[3.1.1]heptane (PubChem CID 170005463) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 5-methyl-2-oxabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name5-methyl-2-oxabicyclo[3.1.1]heptane
PubChem CID170005463
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name5-methyl-2-oxabicyclo[3.1.1]heptane
SMILESCC12CCOC(C1)C2
InChIInChI=1S/C7H12O/c1-7-2-3-8-6(4-7)5-7/h6H,2-5H2,1H3
InChIKeyYPSQBNCBJSUNQS-UHFFFAOYSA-N
XLogP1.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxabicyclo[3.1.1]heptane?
The IUPAC name of 5-methyl-2-oxabicyclo[3.1.1]heptane (CID 170005463) is 5-methyl-2-oxabicyclo[3.1.1]heptane.
What is the SMILES notation for 5-methyl-2-oxabicyclo[3.1.1]heptane?
The canonical SMILES for 5-methyl-2-oxabicyclo[3.1.1]heptane is CC12CCOC(C1)C2.
What is the InChIKey of 5-methyl-2-oxabicyclo[3.1.1]heptane?
The InChIKey is YPSQBNCBJSUNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-7-2-3-8-6(4-7)5-7/h6H,2-5H2,1H3.
What are the key properties of 5-methyl-2-oxabicyclo[3.1.1]heptane?
5-methyl-2-oxabicyclo[3.1.1]heptane has a molecular weight of 112.17 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxabicyclo[3.1.1]heptane is sourced from PubChem (CID 170005463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).