1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane

C15H28O — CID 14610881

IUPAC1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane
SMILESCC(C)CCCC1(C)OC2(C)CCC1CC2
InChIInChI=1S/C15H28O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h12-13H,5-11H2,1-4H3
InChIKeyANKKQGMQMYAVFB-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.55
Rot. Bonds4

About 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane

1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane (PubChem CID 14610881) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane
PubChem CID14610881
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane
SMILESCC(C)CCCC1(C)OC2(C)CCC1CC2
InChIInChI=1S/C15H28O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h12-13H,5-11H2,1-4H3
InChIKeyANKKQGMQMYAVFB-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane?
The IUPAC name of 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane (CID 14610881) is 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane is CC(C)CCCC1(C)OC2(C)CCC1CC2.
What is the InChIKey of 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane?
The InChIKey is ANKKQGMQMYAVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h12-13H,5-11H2,1-4H3.
What are the key properties of 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane?
1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane has a molecular weight of 224.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-(4-methylpentyl)-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 14610881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).