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

C10H18O4 — CID 116986926

IUPAC3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol
SMILESCC(C)C(CO)C12OCC(CO1)CO2
InChIInChI=1S/C10H18O4/c1-7(2)9(3-11)10-12-4-8(5-13-10)6-14-10/h7-9,11H,3-6H2,1-2H3
InChIKeyGAPLQWHDVYLNAN-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.60
Rot. Bonds3

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

3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol (PubChem CID 116986926) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol
PubChem CID116986926
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol
SMILESCC(C)C(CO)C12OCC(CO1)CO2
InChIInChI=1S/C10H18O4/c1-7(2)9(3-11)10-12-4-8(5-13-10)6-14-10/h7-9,11H,3-6H2,1-2H3
InChIKeyGAPLQWHDVYLNAN-UHFFFAOYSA-N
XLogP0.60
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
The IUPAC name of 3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol (CID 116986926) is 3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol.
What is the SMILES notation for 3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
The canonical SMILES for 3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol is CC(C)C(CO)C12OCC(CO1)CO2.
What is the InChIKey of 3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
The InChIKey is GAPLQWHDVYLNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(2)9(3-11)10-12-4-8(5-13-10)6-14-10/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol has a molecular weight of 202.25 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol is sourced from PubChem (CID 116986926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).