3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane

C13H24O — CID 20561545

IUPAC3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane
SMILESCCCCC1OC2(C)CCC1C(C)C2
InChIInChI=1S/C13H24O/c1-4-5-6-12-11-7-8-13(3,14-12)9-10(11)2/h10-12H,4-9H2,1-3H3
InChIKeySENDFKGNJBUEOA-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.77
Rot. Bonds3

About 3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane

3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane (PubChem CID 20561545) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane
PubChem CID20561545
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane
SMILESCCCCC1OC2(C)CCC1C(C)C2
InChIInChI=1S/C13H24O/c1-4-5-6-12-11-7-8-13(3,14-12)9-10(11)2/h10-12H,4-9H2,1-3H3
InChIKeySENDFKGNJBUEOA-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane?
The IUPAC name of 3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane (CID 20561545) is 3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for 3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for 3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane is CCCCC1OC2(C)CCC1C(C)C2.
What is the InChIKey of 3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane?
The InChIKey is SENDFKGNJBUEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-4-5-6-12-11-7-8-13(3,14-12)9-10(11)2/h10-12H,4-9H2,1-3H3.
What are the key properties of 3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane?
3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane has a molecular weight of 196.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 20561545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).