3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol

C11H20O4 — CID 116987059

IUPAC3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol
SMILESCC(C)C(CO)C12OCC(C)(CO1)CO2
InChIInChI=1S/C11H20O4/c1-8(2)9(4-12)11-13-5-10(3,6-14-11)7-15-11/h8-9,12H,4-7H2,1-3H3
InChIKeyQDLITEVMXXLVBT-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.99
Rot. Bonds3

About 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol

3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol (PubChem CID 116987059) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol
PubChem CID116987059
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol
SMILESCC(C)C(CO)C12OCC(C)(CO1)CO2
InChIInChI=1S/C11H20O4/c1-8(2)9(4-12)11-13-5-10(3,6-14-11)7-15-11/h8-9,12H,4-7H2,1-3H3
InChIKeyQDLITEVMXXLVBT-UHFFFAOYSA-N
XLogP0.99
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
The IUPAC name of 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol (CID 116987059) is 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol.
What is the SMILES notation for 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
The canonical SMILES for 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol is CC(C)C(CO)C12OCC(C)(CO1)CO2.
What is the InChIKey of 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
The InChIKey is QDLITEVMXXLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(2)9(4-12)11-13-5-10(3,6-14-11)7-15-11/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol has a molecular weight of 216.28 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol is sourced from PubChem (CID 116987059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).